 Entering Gaussian System, Link 0=g09
 Input=val_SS_Cis_Neu_CuCl.com
 Output=val_SS_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-26011.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     26013.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                19-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jul 19 16:07:05 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------
 Val_SS_Cis_Neu_CuCl
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.85192  -0.27827  -0.74455 
 C                     3.60232   0.84027   0.01955 
 C                     4.79669   0.33395   0.82056 
 H                     4.51232  -0.33998   1.62116 
 H                     5.29911   1.1791    1.27767 
 H                     5.52638  -0.16379   0.18488 
 C                     4.05522   1.91633  -0.9639 
 H                     3.23767   2.33973  -1.53736 
 H                     4.78666   1.51662  -1.66146 
 H                     4.52088   2.7309   -0.41954 
 C                     2.56337  -1.48019   0.13402 
 O                     1.47789  -1.64365   0.65323 
 N                     1.55054   0.20201  -1.23291 
 H                     1.53233   1.20739  -1.33965 
 H                     1.34727  -0.20143  -2.13471 
 Cu                    0.03513  -0.38151   0.01218 
 H                    -3.85687   1.44334  -1.45259 
 H                    -4.95782   2.02829   0.68005 
 H                    -5.48441   0.3611    0.8738 
 C                    -5.2026    1.11389   0.14745 
 C                    -4.03885   0.65556  -0.7248 
 H                    -4.61989  -1.43443  -0.80682 
 C                    -4.37565  -0.62296  -1.48624 
 H                    -3.56519  -0.95481  -2.12976 
 O                    -3.58151  -0.96604   1.65773 
 C                    -2.70952   0.55965   0.05027 
 H                    -6.0653    1.31474  -0.47976 
 N                    -1.52749   0.61446  -0.82544 
 C                    -2.54541  -0.6523    0.94053 
 O                    -1.49934  -1.26732   1.01376 
 H                    -3.38255  -1.71536   2.22601 
 H                    -5.2389   -0.45476  -2.12115 
 Cl                    0.32075   1.39107   1.86097 
 H                     2.88565   1.27042   0.71378 
 H                     3.47073  -0.60936  -1.57445 
 O                     3.49342  -2.36542   0.34686 
 H                     4.30616  -2.17796  -0.12281 
 H                    -2.6422    1.40361   0.73189 
 H                    -1.74256   0.21447  -1.72646 
 H                    -1.24762   1.5736   -0.99115 
 
 Add virtual bond connecting atoms Cl33       and Cu16       Dist= 4.87D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Jul 19 16:07:05 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5486         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5165         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4706         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0869         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5246         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5265         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0866         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0844         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0843         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0882         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0847         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0869         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0848         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2143         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3015         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0213         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0112         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0086         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0463         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0336         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0353         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.5771         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0861         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0834         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5249         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0853         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5418         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0862         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0868         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0847         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2986         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9613         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4721         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5127         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0869         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.009          calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0128         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2157         calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9572         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             112.2602         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             110.9019         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.7175         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            106.4301         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            108.0149         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            110.472          calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              113.5138         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              109.5755         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             106.3553         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              109.8862         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             108.2097         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             109.163          calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.8814         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.0039         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.7325         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.1378         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.8342         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              106.9819         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              113.0884         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              110.7259         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.4754         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.1479         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.2025         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             108.0191         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            121.6336         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            119.8573         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           118.5091         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           114.7335         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            112.0671         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.1582         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            111.1098         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           107.4385         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           109.537          calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           106.3028         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.934          calculate D2E/DX2 analytically  !
 ! A36   A(12,16,30)            96.3331         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,33)            97.0573         calculate D2E/DX2 analytically  !
 ! A38   A(13,16,28)           100.2986         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,33)            99.1076         calculate D2E/DX2 analytically  !
 ! A40   A(28,16,30)            80.5913         calculate D2E/DX2 analytically  !
 ! A41   A(28,16,33)            92.5095         calculate D2E/DX2 analytically  !
 ! A42   A(30,16,33)            91.7123         calculate D2E/DX2 analytically  !
 ! A43   A(18,20,19)           108.3515         calculate D2E/DX2 analytically  !
 ! A44   A(18,20,21)           111.195          calculate D2E/DX2 analytically  !
 ! A45   A(18,20,27)           107.8612         calculate D2E/DX2 analytically  !
 ! A46   A(19,20,21)           111.9118         calculate D2E/DX2 analytically  !
 ! A47   A(19,20,27)           108.0154         calculate D2E/DX2 analytically  !
 ! A48   A(21,20,27)           109.371          calculate D2E/DX2 analytically  !
 ! A49   A(17,21,20)           107.0197         calculate D2E/DX2 analytically  !
 ! A50   A(17,21,23)           108.0518         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,26)           103.7179         calculate D2E/DX2 analytically  !
 ! A52   A(20,21,23)           111.6464         calculate D2E/DX2 analytically  !
 ! A53   A(20,21,26)           112.9023         calculate D2E/DX2 analytically  !
 ! A54   A(23,21,26)           112.8979         calculate D2E/DX2 analytically  !
 ! A55   A(21,23,22)           111.3159         calculate D2E/DX2 analytically  !
 ! A56   A(21,23,24)           112.7538         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,32)           109.7462         calculate D2E/DX2 analytically  !
 ! A58   A(22,23,24)           108.0567         calculate D2E/DX2 analytically  !
 ! A59   A(22,23,32)           107.6396         calculate D2E/DX2 analytically  !
 ! A60   A(24,23,32)           107.1123         calculate D2E/DX2 analytically  !
 ! A61   A(29,25,31)           110.469          calculate D2E/DX2 analytically  !
 ! A62   A(21,26,28)           113.0137         calculate D2E/DX2 analytically  !
 ! A63   A(21,26,29)           116.055          calculate D2E/DX2 analytically  !
 ! A64   A(21,26,38)           108.6845         calculate D2E/DX2 analytically  !
 ! A65   A(28,26,29)           107.0264         calculate D2E/DX2 analytically  !
 ! A66   A(28,26,38)           107.122          calculate D2E/DX2 analytically  !
 ! A67   A(29,26,38)           104.2587         calculate D2E/DX2 analytically  !
 ! A68   A(16,28,26)           110.7165         calculate D2E/DX2 analytically  !
 ! A69   A(16,28,39)           109.7218         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,40)           108.5951         calculate D2E/DX2 analytically  !
 ! A71   A(26,28,39)           110.2001         calculate D2E/DX2 analytically  !
 ! A72   A(26,28,40)           110.7615         calculate D2E/DX2 analytically  !
 ! A73   A(39,28,40)           106.7512         calculate D2E/DX2 analytically  !
 ! A74   A(25,29,26)           115.5972         calculate D2E/DX2 analytically  !
 ! A75   A(25,29,30)           122.0769         calculate D2E/DX2 analytically  !
 ! A76   A(26,29,30)           122.2843         calculate D2E/DX2 analytically  !
 ! A77   A(16,30,29)           113.5105         calculate D2E/DX2 analytically  !
 ! A78   A(11,36,37)           113.1596         calculate D2E/DX2 analytically  !
 ! A79   L(12,16,28,13,-1)     181.2326         calculate D2E/DX2 analytically  !
 ! A80   L(13,16,30,12,-1)     177.2671         calculate D2E/DX2 analytically  !
 ! A81   L(12,16,28,13,-2)     169.9812         calculate D2E/DX2 analytically  !
 ! A82   L(13,16,30,12,-2)     190.6736         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            47.8347         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           171.0943         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          -71.0372         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           166.7471         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -69.9933         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           47.8752         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)           -71.6055         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)            51.6541         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          169.5225         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)           98.8138         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)          -81.0929         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -22.6939         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         157.3994         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)        -141.336          calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)          38.7573         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)           23.9242         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          143.4812         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          -98.9854         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         146.2938         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)         -94.1491         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          23.3843         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)         -96.689          calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)          22.8681         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         140.4015         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -64.2667         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)            176.8109         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             58.7881         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            172.6442         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             53.7218         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -64.301          calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            53.5354         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -65.387          calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)           176.5901         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             56.7243         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -64.8312         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           176.1811         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -177.9008         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             60.5437         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -58.4439         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -59.378          calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           179.0665         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           60.0788         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)           9.6943         calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)       -170.3978         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)          -2.1346         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)        177.9558         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          4.0992         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,30)        173.4256         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,33)        -94.0506         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,28,26)       -167.6135         calculate D2E/DX2 analytically  !
 ! D51   D(11,12,28,39)         73.1321         calculate D2E/DX2 analytically  !
 ! D52   D(11,12,28,40)        -42.7953         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,12)         -16.3154         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,28)         173.7034         calculate D2E/DX2 analytically  !
 ! D55   D(1,13,16,33)          79.4482         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,12)       -140.6701         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,28)         49.3487         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        -44.9064         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        103.5386         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -66.4426         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,33)       -160.6978         calculate D2E/DX2 analytically  !
 ! D62   D(1,13,30,29)         160.02           calculate D2E/DX2 analytically  !
 ! D63   D(14,13,30,29)         32.2301         calculate D2E/DX2 analytically  !
 ! D64   D(15,13,30,29)        -82.8483         calculate D2E/DX2 analytically  !
 ! D65   D(13,16,28,26)       -169.2041         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,39)         68.9424         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,40)        -47.3945         calculate D2E/DX2 analytically  !
 ! D68   D(30,16,28,26)         21.8466         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,39)       -100.0069         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,40)        143.6562         calculate D2E/DX2 analytically  !
 ! D71   D(33,16,28,26)        -69.4745         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,39)        168.672          calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,40)         52.3351         calculate D2E/DX2 analytically  !
 ! D74   D(12,16,30,29)        173.3235         calculate D2E/DX2 analytically  !
 ! D75   D(28,16,30,29)        -16.2329         calculate D2E/DX2 analytically  !
 ! D76   D(33,16,30,29)         76.0278         calculate D2E/DX2 analytically  !
 ! D77   D(18,20,21,17)        -61.5199         calculate D2E/DX2 analytically  !
 ! D78   D(18,20,21,23)       -179.5633         calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,26)         51.9673         calculate D2E/DX2 analytically  !
 ! D80   D(19,20,21,17)        177.1504         calculate D2E/DX2 analytically  !
 ! D81   D(19,20,21,23)         59.1071         calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,26)        -69.3623         calculate D2E/DX2 analytically  !
 ! D83   D(27,20,21,17)         57.4953         calculate D2E/DX2 analytically  !
 ! D84   D(27,20,21,23)        -60.5481         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,26)        170.9825         calculate D2E/DX2 analytically  !
 ! D86   D(17,21,23,22)       -176.9626         calculate D2E/DX2 analytically  !
 ! D87   D(17,21,23,24)         61.4059         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,32)        -57.9061         calculate D2E/DX2 analytically  !
 ! D89   D(20,21,23,22)        -59.5395         calculate D2E/DX2 analytically  !
 ! D90   D(20,21,23,24)        178.8289         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,32)         59.5169         calculate D2E/DX2 analytically  !
 ! D92   D(26,21,23,22)         68.9322         calculate D2E/DX2 analytically  !
 ! D93   D(26,21,23,24)        -52.6994         calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,32)       -172.0114         calculate D2E/DX2 analytically  !
 ! D95   D(17,21,26,28)        -43.1842         calculate D2E/DX2 analytically  !
 ! D96   D(17,21,26,29)       -167.3641         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,38)         75.5865         calculate D2E/DX2 analytically  !
 ! D98   D(20,21,26,28)       -158.6647         calculate D2E/DX2 analytically  !
 ! D99   D(20,21,26,29)         77.1555         calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,38)        -39.894          calculate D2E/DX2 analytically  !
 ! D101  D(23,21,26,28)         73.5187         calculate D2E/DX2 analytically  !
 ! D102  D(23,21,26,29)        -50.6612         calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,38)       -167.7106         calculate D2E/DX2 analytically  !
 ! D104  D(31,25,29,26)       -177.0952         calculate D2E/DX2 analytically  !
 ! D105  D(31,25,29,30)          0.6084         calculate D2E/DX2 analytically  !
 ! D106  D(21,26,28,16)       -152.2345         calculate D2E/DX2 analytically  !
 ! D107  D(21,26,28,39)        -30.6621         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,40)         87.2369         calculate D2E/DX2 analytically  !
 ! D109  D(29,26,28,16)        -23.246          calculate D2E/DX2 analytically  !
 ! D110  D(29,26,28,39)         98.3264         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,40)       -143.7746         calculate D2E/DX2 analytically  !
 ! D112  D(38,26,28,16)         88.0924         calculate D2E/DX2 analytically  !
 ! D113  D(38,26,28,39)       -150.3352         calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,40)        -32.4362         calculate D2E/DX2 analytically  !
 ! D115  D(21,26,29,25)        -43.7741         calculate D2E/DX2 analytically  !
 ! D116  D(21,26,29,30)        138.5275         calculate D2E/DX2 analytically  !
 ! D117  D(28,26,29,25)       -170.9921         calculate D2E/DX2 analytically  !
 ! D118  D(28,26,29,30)         11.3095         calculate D2E/DX2 analytically  !
 ! D119  D(38,26,29,25)         75.7099         calculate D2E/DX2 analytically  !
 ! D120  D(38,26,29,30)       -101.9885         calculate D2E/DX2 analytically  !
 ! D121  D(25,29,30,16)       -170.6307         calculate D2E/DX2 analytically  !
 ! D122  D(26,29,30,16)          6.9195         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 19 16:07:05 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.851920   -0.278270   -0.744550
      2          6           0        3.602320    0.840270    0.019550
      3          6           0        4.796690    0.333950    0.820560
      4          1           0        4.512320   -0.339980    1.621160
      5          1           0        5.299110    1.179100    1.277670
      6          1           0        5.526380   -0.163790    0.184880
      7          6           0        4.055220    1.916330   -0.963900
      8          1           0        3.237670    2.339730   -1.537360
      9          1           0        4.786660    1.516620   -1.661460
     10          1           0        4.520880    2.730900   -0.419540
     11          6           0        2.563370   -1.480190    0.134020
     12          8           0        1.477890   -1.643650    0.653230
     13          7           0        1.550540    0.202010   -1.232910
     14          1           0        1.532330    1.207390   -1.339650
     15          1           0        1.347270   -0.201430   -2.134710
     16         29           0        0.035130   -0.381510    0.012180
     17          1           0       -3.856870    1.443340   -1.452590
     18          1           0       -4.957820    2.028290    0.680050
     19          1           0       -5.484410    0.361100    0.873800
     20          6           0       -5.202600    1.113890    0.147450
     21          6           0       -4.038850    0.655560   -0.724800
     22          1           0       -4.619890   -1.434430   -0.806820
     23          6           0       -4.375650   -0.622960   -1.486240
     24          1           0       -3.565190   -0.954810   -2.129760
     25          8           0       -3.581510   -0.966040    1.657730
     26          6           0       -2.709520    0.559650    0.050270
     27          1           0       -6.065300    1.314740   -0.479760
     28          7           0       -1.527490    0.614460   -0.825440
     29          6           0       -2.545410   -0.652300    0.940530
     30          8           0       -1.499340   -1.267320    1.013760
     31          1           0       -3.382550   -1.715360    2.226010
     32          1           0       -5.238900   -0.454760   -2.121150
     33         17           0        0.320750    1.391070    1.860970
     34          1           0        2.885650    1.270420    0.713780
     35          1           0        3.470730   -0.609360   -1.574450
     36          8           0        3.493420   -2.365420    0.346860
     37          1           0        4.306160   -2.177960   -0.122810
     38          1           0       -2.642200    1.403610    0.731890
     39          1           0       -1.742560    0.214470   -1.726460
     40          1           0       -1.247620    1.573600   -0.991150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548574   0.000000
     3  C    2.570314   1.524630   0.000000
     4  H    2.890903   2.187749   1.084439   0.000000
     5  H    3.493142   2.139338   1.084276   1.744886   0.000000
     6  H    2.833669   2.176575   1.088247   1.766992   1.746194
     7  C    2.512432   1.526498   2.497599   3.461562   2.667472
     8  H    2.762476   2.192104   3.466047   4.333801   3.677090
     9  H    2.793846   2.164695   2.749406   3.781246   3.002501
    10  H    3.456322   2.147332   2.712801   3.687117   2.427807
    11  C    1.516495   2.545006   2.958067   2.703714   3.982968
    12  O    2.388726   3.329356   3.866954   3.441542   4.791614
    13  N    1.470631   2.487134   3.843389   4.148688   4.616221
    14  H    2.074282   2.503410   4.010667   4.476728   4.586916
    15  H    2.049981   3.288043   4.573702   4.913583   5.400670
    16  Cu   2.918494   3.770629   4.882398   4.757707   5.634399
    17  H    6.962264   7.626953   9.015656   9.092388   9.558039
    18  H    8.266906   8.667390   9.901565   9.807035  10.309359
    19  H    8.516000   9.139366  10.281274  10.049113  10.822039
    20  C    8.222473   8.810099  10.052223   9.933037  10.562555
    21  C    6.953786   7.679561   8.975430   8.922844   9.564595
    22  H    7.560987   8.570991   9.718411   9.512632  10.467196
    23  C    7.273698   8.249633   9.506252   9.419768  10.221918
    24  H    6.599683   7.695131   8.960264   8.927126   9.733446
    25  O    6.901666   7.586422   8.519687   8.118089   9.143931
    26  C    5.680094   6.318150   7.549005   7.445267   8.125785
    27  H    9.062263   9.692126  10.983424  10.910454  11.500294
    28  N    4.470206   5.203840   6.540891   6.586054   7.165498
    29  C    5.666618   6.393008   7.409016   7.097348   8.062517
    30  O    4.796179   5.608683   6.499337   6.113015   7.230044
    31  H    7.053940   7.758100   8.548387   8.036572   9.200460
    32  H    8.208992   9.188410  10.487554  10.445303  11.192459
    33  Cl   3.997781   3.803013   4.715294   4.541289   5.016895
    34  H    2.127511   1.086554   2.130834   2.462272   2.480141
    35  H    1.086867   2.158606   2.895527   3.371854   3.830947
    36  O    2.441084   3.224196   3.034716   2.600847   4.085406
    37  H    2.471881   3.102478   2.727684   2.542067   3.770563
    38  H    5.932449   6.310215   7.515924   7.417416   7.963208
    39  H    4.724001   5.657554   7.018787   7.116003   7.716244
    40  H    4.505160   5.008114   6.430607   6.607788   6.939946
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794800   0.000000
     8  H    3.804197   1.084671   0.000000
     9  H    2.603831   1.086905   1.758488   0.000000
    10  H    3.123393   1.084754   1.746185   1.757123   0.000000
    11  C    3.242672   3.868771   4.223740   4.140971   4.676703
    12  O    4.335852   4.683076   4.874713   5.127675   5.435744
    13  N    4.236891   3.047078   2.740245   3.519137   3.984944
    14  H    4.489628   2.647406   2.056567   3.284790   3.478378
    15  H    4.779840   3.631625   3.223032   3.873637   4.648889
    16  Cu   5.498277   4.732222   4.479116   5.383401   5.476808
    17  H    9.659687   7.941266   7.151447   8.646364   8.538835
    18  H   10.722353   9.162423   8.495879  10.034907   9.568099
    19  H   11.044800   9.838721   9.263010  10.642258  10.363132
    20  C   10.804854   9.358752   8.693643  10.159708   9.873311
    21  C    9.643261   8.195162   7.512951   8.916747   8.813013
    22  H   10.273499   9.301064   8.747527   9.895569  10.052544
    23  C   10.052546   8.820454   8.169626   9.410443   9.567365
    24  H    9.414877   8.226380   7.581810   8.722423   9.049521
    25  O    9.261023   8.573252   8.224228   9.338463   9.145006
    26  C    8.268708   6.973581   6.407677   7.748453   7.563976
    27  H   11.704480  10.149937   9.418831  10.917976  10.680653
    28  N    7.168229   5.734168   5.117630   6.432831   6.420814
    29  C    8.121788   7.334373   6.966792   8.076745   7.951622
    30  O    7.159997   6.700739   6.477522   7.377054   7.367711
    31  H    9.270524   8.870463   8.627515   9.606982   9.446289
    32  H   11.013342   9.661364   8.944396  10.227879  10.406595
    33  Cl   5.685548   4.711906   4.577884   5.689255   4.963563
    34  H    3.051254   2.144692   2.516937   3.052248   2.468075
    35  H    2.742165   2.663364   2.958517   2.501806   3.687000
    36  O    3.001056   4.512992   5.074853   4.558076   5.255047
    37  H    2.374972   4.187316   4.853055   4.030911   4.922505
    38  H    8.335566   6.927772   6.371710   7.805694   7.375446
    39  H    7.525543   6.090327   5.418042   6.658118   6.875401
    40  H    7.091449   5.313974   4.582917   6.071663   5.911148
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214317   0.000000
    13  N    2.392513   2.639936   0.000000
    14  H    3.233857   3.478931   1.011194   0.000000
    15  H    2.874241   3.141603   1.008626   1.628233   0.000000
    16  Cu   2.759337   2.021262   2.046268   2.567811   2.522554
    17  H    7.230757   6.513344   5.552409   5.395545   5.500330
    18  H    8.317204   7.409604   7.025202   6.846540   7.255941
    19  H    8.288811   7.248537   7.345343   7.406093   7.485948
    20  C    8.187779   7.244915   6.952828   6.897789   7.059683
    21  C    6.992018   6.133494   5.630734   5.632105   5.633167
    22  H    7.244757   6.273631   6.397945   6.716616   6.236231
    23  C    7.177053   6.315304   5.988696   6.186752   5.774947
    24  H    6.554386   5.801051   5.321021   5.593218   4.969896
    25  O    6.351818   5.202471   6.004838   6.313434   6.265788
    26  C    5.654320   4.769957   4.463470   4.510514   4.670217
    27  H    9.090781   8.181409   7.733461   7.646889   7.744923
    28  N    4.695025   4.039534   3.132158   3.158873   3.262531
    29  C    5.237890   4.153584   4.714922   5.028482   4.981299
    30  O    4.162315   3.022500   4.063031   4.566591   4.376320
    31  H    6.307590   5.109076   6.322643   6.738876   6.609014
    32  H    8.186129   7.363825   6.878722   7.015913   6.591054
    33  Cl   4.031853   3.465131   3.535299   3.427190   4.422133
    34  H    2.829460   3.236859   2.591066   2.460086   3.556241
    35  H    2.121442   3.162867   2.112368   2.667041   2.233692
    36  O    1.301509   2.162678   3.586384   4.410801   3.930267
    37  H    1.894772   2.981080   3.806576   4.542623   4.087718
    38  H    5.980946   5.125146   4.783654   4.664384   5.168116
    39  H    4.987413   4.414389   3.329903   3.443896   3.144311
    40  H    5.011515   4.525825   3.125605   2.825541   3.345432
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.541288   0.000000
    18  H    5.584150   2.470306   0.000000
    19  H    5.635528   3.038457   1.759079   0.000000
    20  C    5.448700   2.116519   1.086143   1.083372   0.000000
    21  C    4.268017   1.087838   2.168524   2.175287   1.524861
    22  H    4.842377   3.046437   3.783571   2.606877   2.782825
    23  C    4.664605   2.130695   3.472875   2.787026   2.523774
    24  H    4.228343   2.508936   4.328202   3.799526   3.485157
    25  O    4.016167   3.943986   3.437455   2.448852   3.038912
    26  C    2.901782   2.087081   2.758329   2.901317   2.555792
    27  H    6.350946   2.416630   1.755228   1.754704   1.085350
    28  N    2.033555   2.550759   4.004070   4.313795   3.834368
    29  C    2.755784   3.440735   3.615679   3.109526   3.287714
    30  O    2.035294   4.357580   4.788893   4.307218   4.487180
    31  H    4.284943   4.871803   4.345847   3.249304   3.954447
    32  H    5.689627   2.441263   3.753833   3.113780   2.758356
    33  Cl   2.577139   5.332440   5.446460   5.977895   5.789678
    34  H    3.368468   7.084112   7.880071   8.420830   8.109563
    35  H    3.791129   7.610660   9.114846   9.334359   9.008950
    36  O    4.000960   8.471802   9.530958   9.397500   9.368358
    37  H    4.635424   9.028687  10.205805  10.163430  10.066073
    38  H    3.297383   2.499791   2.398960   3.030697   2.642188
    39  H    2.556999   2.460779   4.406714   4.558979   4.036381
    40  H    2.544518   2.652938   4.094537   4.785247   4.141209
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170805   0.000000
    23  C    1.525726   1.086162   0.000000
    24  H    2.188963   1.758578   1.086779   0.000000
    25  O    2.918081   2.715074   3.260814   3.787542   0.000000
    26  C    1.541769   2.891448   2.556446   2.788959   2.381601
    27  H    2.145009   3.123158   2.760906   3.758179   3.992497
    28  N    2.513712   3.709614   3.174883   2.883761   3.589305
    29  C    2.591174   2.822840   3.039712   3.249330   1.298581
    30  O    3.628935   3.616666   3.865017   3.774535   2.200204
    31  H    3.841780   3.287551   3.995045   4.425441   0.961253
    32  H    2.150052   1.752253   1.084713   1.746834   4.157918
    33  Cl   5.121845   6.285736   6.108707   6.043973   4.563432
    34  H    7.099033   8.121673   7.819939   7.392612   6.907746
    35  H    7.662618   8.168729   7.846888   7.066249   7.765842
    36  O    8.185955   8.247637   8.265512   7.612322   7.330162
    37  H    8.833483   8.983044   8.924729   8.214749   8.176455
    38  H    2.152244   3.785942   3.468708   3.821400   2.711959
    39  H    2.543783   3.441459   2.773474   2.202691   4.028409
    40  H    2.950374   4.522657   3.854162   3.613920   4.348951
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480280   0.000000
    28  N    1.472096   4.604520   0.000000
    29  C    1.512719   4.275055   2.399894   0.000000
    30  O    2.393881   5.453955   2.631453   1.215679   0.000000
    31  H    3.219081   4.868249   4.263878   1.866376   2.284025
    32  H    3.484517   2.551123   4.073900   4.082621   4.946941
    33  Cl   3.626628   6.801947   3.352001   3.638330   3.331296
    34  H    5.679029   9.030283   4.719670   5.765820   5.075259
    35  H    6.496290   9.789605   5.200092   6.520806   5.642104
    36  O    6.864435  10.275992   5.955125   6.305132   5.155408
    37  H    7.532877  10.949591   6.505595   7.099461   5.985389
    38  H    1.086925   3.632301   2.071379   2.068735   2.918809
    39  H    2.052055   4.631516   1.009002   2.916967   3.124686
    40  H    2.061505   4.851656   1.012787   3.220291   3.486238
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892131   0.000000
    33  Cl   4.847432   7.083366   0.000000
    34  H    7.105776   8.776183   2.812350   0.000000
    35  H    7.914176   8.728141   5.072101   3.018590   0.000000
    36  O    7.157705   9.273355   5.144860   3.704504   2.603016
    37  H    8.052777   9.903078   5.705861   3.822179   2.294713
    38  H    3.536734   4.282082   3.170812   5.529484   6.836605
    39  H    4.694234   3.581626   4.302475   5.337615   5.280170
    40  H    5.072012   4.617517   3.260014   4.481364   5.231480
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957224   0.000000
    38  H    7.211080   7.863705   0.000000
    39  H    6.194350   6.699435   2.875220   0.000000
    40  H    6.307425   6.758157   2.223200   1.622615   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.864330   -0.055559   -0.913970
      2          6           0       -3.601054   -0.920792    0.138023
      3          6           0       -4.801045   -0.222170    0.767663
      4          1           0       -4.524396    0.653811    1.343971
      5          1           0       -5.293184   -0.909194    1.446965
      6          1           0       -5.536864    0.067222    0.019931
      7          6           0       -4.041508   -2.236075   -0.499340
      8          1           0       -3.219207   -2.795082   -0.932748
      9          1           0       -4.777935   -2.058222   -1.278702
     10          1           0       -4.497219   -2.868681    0.254867
     11          6           0       -2.589755    1.348923   -0.412177
     12          8           0       -1.506090    1.664789    0.035552
     13          7           0       -1.557522   -0.639588   -1.251485
     14          1           0       -1.527388   -1.633846   -1.069670
     15          1           0       -1.359432   -0.505344   -2.231314
     16         29           0       -0.048665    0.289284   -0.227884
     17          1           0        3.864193   -1.831163   -1.131507
     18          1           0        4.972887   -1.776708    1.075356
     19          1           0        5.479670   -0.116931    0.787832
     20          6           0        5.206550   -1.047524    0.305032
     21          6           0        4.037075   -0.867732   -0.656844
     22          1           0        4.593161    1.120197   -1.328633
     23          6           0        4.358325    0.147018   -1.749968
     24          1           0        3.543713    0.274172   -2.458012
     25          8           0        3.561422    1.356117    1.171664
     26          6           0        2.707010   -0.571604    0.064463
     27          1           0        6.071327   -1.407767   -0.243028
     28          7           0        1.525364   -0.885160   -0.755575
     29          6           0        2.528842    0.840687    0.576331
     30          8           0        1.475554    1.439447    0.476603
     31          1           0        3.353785    2.233249    1.505631
     32          1           0        5.223261   -0.184081   -2.314647
     33         17           0       -0.312420   -0.891280    2.047714
     34          1           0       -2.879035   -1.128949    0.922854
     35          1           0       -3.487372    0.020330   -1.801293
     36          8           0       -3.530192    2.247637   -0.454829
     37          1           0       -4.340832    1.925843   -0.849278
     38          1           0        2.650015   -1.189083    0.957143
     39          1           0        1.735294   -0.753872   -1.733725
     40          1           0        1.256865   -1.855113   -0.642279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6897572      0.1712698      0.1657637
 Leave Link  202 at Mon Jul 19 16:07:05 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.7479224872 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2729
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       6.74%
 GePol: Cavity surface area                          =    364.643 Ang**2
 GePol: Cavity volume                                =    399.794 Ang**3
 Leave Link  301 at Mon Jul 19 16:07:06 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.20D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   593 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 19 16:07:07 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 19 16:07:07 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74797475062    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jul 19 16:07:12 2021, MaxMem=  4294967296 cpu:        68.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22342323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    294.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.39D-15 for   2399   1023.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    322.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.80D-12 for   2044   2002.
 E= -2903.51178690616    
 DIIS: error= 6.71D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.51178690616     IErMin= 1 ErrMin= 6.71D-02
 ErrMax= 6.71D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D+01 BMatP= 1.61D+01
 IDIUse=3 WtCom= 3.29D-01 WtEn= 6.71D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.139 Goal=   None    Shift=    0.000
 Gap=     0.382 Goal=   None    Shift=    0.000
 GapD=    0.382 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.36D-02 MaxDP=4.58D+00              OVMax= 7.77D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.21D-03    CP:  1.11D+00
 E= -2904.12346063099     Delta-E=       -0.611673724825 Rises=F Damp=T
 DIIS: error= 2.88D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.12346063099     IErMin= 2 ErrMin= 2.88D-02
 ErrMax= 2.88D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D+00 BMatP= 1.61D+01
 IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01
 Coeff-Com: -0.396D+00 0.140D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.282D+00 0.128D+01
 Gap=     0.471 Goal=   None    Shift=    0.000
 Gap=     0.000 Goal=   None    Shift=    0.000
 RMSDP=6.68D-03 MaxDP=1.76D+00 DE=-6.12D-01 OVMax= 6.87D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.01D-03    CP:  1.00D+00  8.18D-01
 E= -2904.99051930740     Delta-E=       -0.867058676412 Rises=F Damp=F
 DIIS: error= 1.16D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.99051930740     IErMin= 3 ErrMin= 1.16D-02
 ErrMax= 1.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-01 BMatP= 3.08D+00
 IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01
 Coeff-Com:  0.108D+00 0.488D-01 0.843D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.957D-01 0.431D-01 0.861D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=2.83D-03 MaxDP=4.21D-01 DE=-8.67D-01 OVMax= 1.11D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.59D-03    CP:  9.72D-01  6.52D-01  1.00D+00
 E= -2905.05902326075     Delta-E=       -0.068503953348 Rises=F Damp=F
 DIIS: error= 5.52D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.05902326075     IErMin= 4 ErrMin= 5.52D-03
 ErrMax= 5.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 5.83D-01
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.52D-02
 Coeff-Com:  0.102D-01-0.224D-02 0.391D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.212D+00 0.788D+00
 Coeff:      0.959D-02-0.212D-02 0.381D+00 0.612D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=2.15D-01 DE=-6.85D-02 OVMax= 2.45D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.23D-04    CP:  9.79D-01  6.34D-01  1.06D+00  7.08D-01
 E= -2905.09078768335     Delta-E=       -0.031764422604 Rises=F Damp=F
 DIIS: error= 2.24D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09078768335     IErMin= 5 ErrMin= 2.24D-03
 ErrMax= 2.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 2.16D-01
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
 Coeff-Com: -0.279D-01 0.357D-01 0.971D-01 0.240D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.272D-01 0.349D-01 0.949D-01 0.235D+00 0.662D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.85D-04 MaxDP=5.51D-02 DE=-3.18D-02 OVMax= 1.00D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.56D-04    CP:  9.76D-01  6.73D-01  1.05D+00  7.23D-01  7.08D-01
 E= -2905.09323225342     Delta-E=       -0.002444570066 Rises=F Damp=F
 DIIS: error= 6.94D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09323225342     IErMin= 6 ErrMin= 6.94D-04
 ErrMax= 6.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03
 Coeff-Com: -0.201D-01 0.260D-01 0.746D-04 0.339D-01 0.289D+00 0.671D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.199D-01 0.259D-01 0.741D-04 0.336D-01 0.287D+00 0.674D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=6.04D-02 DE=-2.44D-03 OVMax= 6.65D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.45D-05    CP:  9.80D-01  6.98D-01  1.06D+00  7.47D-01  8.04D-01
                    CP:  9.97D-01
 E= -2905.09370538715     Delta-E=       -0.000473133733 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09370538715     IErMin= 7 ErrMin= 3.04D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.99D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
 Coeff-Com: -0.641D-03 0.497D-03-0.238D-01-0.479D-01-0.817D-01 0.164D+00
 Coeff-Com:  0.989D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.639D-03 0.495D-03-0.237D-01-0.478D-01-0.814D-01 0.164D+00
 Coeff:      0.989D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.28D-04 MaxDP=2.97D-02 DE=-4.73D-04 OVMax= 5.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.09D-05    CP:  9.84D-01  7.12D-01  1.06D+00  7.46D-01  8.52D-01
                    CP:  1.15D+00  1.35D+00
 E= -2905.09382695204     Delta-E=       -0.000121564888 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09382695204     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-05 BMatP= 2.11D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.312D-02-0.451D-02-0.638D-02-0.178D-01-0.638D-01-0.440D-01
 Coeff-Com:  0.336D+00 0.797D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.312D-02-0.451D-02-0.637D-02-0.177D-01-0.637D-01-0.439D-01
 Coeff:      0.336D+00 0.797D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=4.94D-03 DE=-1.22D-04 OVMax= 2.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  9.83D-01  7.15D-01  1.06D+00  7.46D-01  8.40D-01
                    CP:  1.19D+00  1.44D+00  9.10D-01
 E= -2905.09384337107     Delta-E=       -0.000016419028 Rises=F Damp=F
 DIIS: error= 5.02D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09384337107     IErMin= 9 ErrMin= 5.02D-05
 ErrMax= 5.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 3.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-03 0.563D-03 0.190D-02 0.310D-02 0.415D-02-0.176D-01
 Coeff-Com: -0.777D-01 0.146D+00 0.940D+00
 Coeff:     -0.239D-03 0.563D-03 0.190D-02 0.310D-02 0.415D-02-0.176D-01
 Coeff:     -0.777D-01 0.146D+00 0.940D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=3.59D-03 DE=-1.64D-05 OVMax= 7.32D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.78D-06    CP:  9.83D-01  7.15D-01  1.06D+00  7.45D-01  8.39D-01
                    CP:  1.17D+00  1.46D+00  1.09D+00  1.24D+00
 E= -2905.09384636755     Delta-E=       -0.000002996482 Rises=F Damp=F
 DIIS: error= 3.71D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09384636755     IErMin=10 ErrMin= 3.71D-05
 ErrMax= 3.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 6.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-03 0.669D-03 0.148D-02 0.270D-02 0.372D-02-0.684D-02
 Coeff-Com: -0.493D-01-0.306D-01 0.117D+00 0.962D+00
 Coeff:     -0.413D-03 0.669D-03 0.148D-02 0.270D-02 0.372D-02-0.684D-02
 Coeff:     -0.493D-01-0.306D-01 0.117D+00 0.962D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=7.28D-06 MaxDP=1.00D-03 DE=-3.00D-06 OVMax= 6.79D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  9.83D-01  7.15D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.18D+00  1.48D+00  1.11D+00  1.39D+00  1.07D+00
 E= -2905.09384765527     Delta-E=       -0.000001287714 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09384765527     IErMin=11 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-07 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.726D-05 0.295D-03 0.418D-03-0.767D-03-0.186D-02
 Coeff-Com: -0.108D-03-0.378D-01-0.189D+00 0.400D+00 0.829D+00
 Coeff:     -0.290D-04 0.726D-05 0.295D-03 0.418D-03-0.767D-03-0.186D-02
 Coeff:     -0.108D-03-0.378D-01-0.189D+00 0.400D+00 0.829D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=4.57D-06 MaxDP=1.28D-03 DE=-1.29D-06 OVMax= 6.18D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.14D+00  1.46D+00  1.22D+00
                    CP:  1.06D+00
 E= -2905.09384843663     Delta-E=       -0.000000781363 Rises=F Damp=F
 DIIS: error= 2.76D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09384843663     IErMin=12 ErrMin= 2.76D-05
 ErrMax= 2.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 6.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-04-0.128D-03-0.307D-03-0.449D-03 0.383D-03 0.312D-02
 Coeff-Com:  0.954D-02-0.120D-01-0.612D-01-0.163D+00 0.174D+00 0.105D+01
 Coeff:      0.689D-04-0.128D-03-0.307D-03-0.449D-03 0.383D-03 0.312D-02
 Coeff:      0.954D-02-0.120D-01-0.612D-01-0.163D+00 0.174D+00 0.105D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=3.04D-04 DE=-7.81D-07 OVMax= 6.68D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.37D-01
                    CP:  1.17D+00  1.50D+00  1.15D+00  1.48D+00  1.32D+00
                    CP:  1.11D+00  1.55D+00
 E= -2905.09384911007     Delta-E=       -0.000000673439 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09384911007     IErMin=13 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 3.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-04-0.321D-04-0.396D-03-0.470D-03 0.170D-02 0.439D-02
 Coeff-Com:  0.224D-02 0.184D-01 0.138D+00-0.399D+00-0.651D+00 0.411D+00
 Coeff-Com:  0.148D+01
 Coeff:      0.341D-04-0.321D-04-0.396D-03-0.470D-03 0.170D-02 0.439D-02
 Coeff:      0.224D-02 0.184D-01 0.138D+00-0.399D+00-0.651D+00 0.411D+00
 Coeff:      0.148D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=4.09D-04 DE=-6.73D-07 OVMax= 1.18D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.16D+00  1.50D+00  1.39D+00
                    CP:  1.30D+00  2.57D+00  2.19D+00
 E= -2905.09385003122     Delta-E=       -0.000000921154 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09385003122     IErMin=14 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-04 0.706D-05 0.111D-03 0.415D-04-0.175D-02-0.350D-02
 Coeff-Com: -0.322D-02 0.208D-01 0.553D-01 0.463D-01-0.234D+00-0.884D+00
 Coeff-Com:  0.279D+00 0.172D+01
 Coeff:      0.143D-04 0.706D-05 0.111D-03 0.415D-04-0.175D-02-0.350D-02
 Coeff:     -0.322D-02 0.208D-01 0.553D-01 0.463D-01-0.234D+00-0.884D+00
 Coeff:      0.279D+00 0.172D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=6.81D-04 DE=-9.21D-07 OVMax= 1.57D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.16D+00  1.50D+00  1.46D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2905.09385074730     Delta-E=       -0.000000716076 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09385074730     IErMin=15 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04 0.196D-04 0.150D-03 0.134D-03-0.109D-02-0.232D-02
 Coeff-Com:  0.590D-05-0.344D-02-0.487D-01 0.150D+00 0.231D+00-0.259D+00
 Coeff-Com: -0.536D+00 0.190D+00 0.128D+01
 Coeff:     -0.116D-04 0.196D-04 0.150D-03 0.134D-03-0.109D-02-0.232D-02
 Coeff:      0.590D-05-0.344D-02-0.487D-01 0.150D+00 0.231D+00-0.259D+00
 Coeff:     -0.536D+00 0.190D+00 0.128D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.82D-04 DE=-7.16D-07 OVMax= 7.39D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.62D-07    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.17D+00  1.51D+00  1.50D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  2.68D+00  1.74D+00
 E= -2905.09385088447     Delta-E=       -0.000000137172 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09385088447     IErMin=16 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 3.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.537D-05 0.243D-04 0.335D-04 0.191D-03 0.205D-03
 Coeff-Com:  0.541D-03-0.390D-02-0.163D-01 0.185D-01 0.850D-01 0.120D+00
 Coeff-Com: -0.151D+00-0.311D+00 0.230D+00 0.103D+01
 Coeff:     -0.166D-06-0.537D-05 0.243D-04 0.335D-04 0.191D-03 0.205D-03
 Coeff:      0.541D-03-0.390D-02-0.163D-01 0.185D-01 0.850D-01 0.120D+00
 Coeff:     -0.151D+00-0.311D+00 0.230D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=5.57D-07 MaxDP=5.40D-05 DE=-1.37D-07 OVMax= 1.77D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.74D-07    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.17D+00  1.51D+00  1.51D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  2.86D+00  1.91D+00
                    CP:  1.16D+00
 E= -2905.09385090108     Delta-E=       -0.000000016612 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09385090108     IErMin=17 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 7.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D-07-0.126D-05-0.393D-04-0.340D-04 0.339D-03 0.700D-03
 Coeff-Com:  0.100D-03-0.201D-03 0.821D-02-0.351D-01-0.413D-01 0.863D-01
 Coeff-Com:  0.111D+00-0.100D+00-0.292D+00 0.162D+00 0.110D+01
 Coeff:      0.968D-07-0.126D-05-0.393D-04-0.340D-04 0.339D-03 0.700D-03
 Coeff:      0.100D-03-0.201D-03 0.821D-02-0.351D-01-0.413D-01 0.863D-01
 Coeff:      0.111D+00-0.100D+00-0.292D+00 0.162D+00 0.110D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.84D-07 MaxDP=2.90D-05 DE=-1.66D-08 OVMax= 5.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.17D+00  1.51D+00  1.52D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  2.91D+00  1.97D+00
                    CP:  1.33D+00  1.53D+00
 E= -2905.09385090656     Delta-E=       -0.000000005482 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09385090656     IErMin=18 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-06 0.168D-05-0.128D-04-0.702D-05 0.376D-04 0.974D-04
 Coeff-Com: -0.259D-03 0.967D-03 0.724D-02-0.128D-01-0.345D-01-0.185D-01
 Coeff-Com:  0.671D-01 0.729D-01-0.121D+00-0.289D+00 0.220D+00 0.111D+01
 Coeff:     -0.676D-06 0.168D-05-0.128D-04-0.702D-05 0.376D-04 0.974D-04
 Coeff:     -0.259D-03 0.967D-03 0.724D-02-0.128D-01-0.345D-01-0.185D-01
 Coeff:      0.671D-01 0.729D-01-0.121D+00-0.289D+00 0.220D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=1.75D-05 DE=-5.48D-09 OVMax= 3.85D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.99D-08    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.17D+00  1.51D+00  1.52D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  2.92D+00  1.99D+00
                    CP:  1.45D+00  1.97D+00  1.49D+00
 E= -2905.09385090996     Delta-E=       -0.000000003399 Rises=F Damp=F
 DIIS: error= 9.85D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09385090996     IErMin=19 ErrMin= 9.85D-07
 ErrMax= 9.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-06 0.159D-05 0.131D-04 0.113D-04-0.147D-03-0.306D-03
 Coeff-Com: -0.936D-04 0.172D-03-0.243D-02 0.121D-01 0.125D-01-0.402D-01
 Coeff-Com: -0.365D-01 0.557D-01 0.113D+00-0.126D+00-0.486D+00 0.207D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.597D-06 0.159D-05 0.131D-04 0.113D-04-0.147D-03-0.306D-03
 Coeff:     -0.936D-04 0.172D-03-0.243D-02 0.121D-01 0.125D-01-0.402D-01
 Coeff:     -0.365D-01 0.557D-01 0.113D+00-0.126D+00-0.486D+00 0.207D+00
 Coeff:      0.129D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=1.92D-05 DE=-3.40D-09 OVMax= 3.84D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.00D-08    CP:  9.84D-01  7.16D-01  1.06D+00  7.44D-01  8.38D-01
                    CP:  1.17D+00  1.50D+00  1.17D+00  1.51D+00  1.52D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  2.94D+00  2.00D+00
                    CP:  1.51D+00  2.37D+00  2.05D+00  1.81D+00
 E= -2905.09385091288     Delta-E=       -0.000000002922 Rises=F Damp=F
 DIIS: error= 8.01D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09385091288     IErMin=20 ErrMin= 8.01D-07
 ErrMax= 8.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-10 BMatP= 9.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05-0.409D-05 0.148D-04 0.374D-05-0.738D-04-0.162D-03
 Coeff-Com:  0.277D-03-0.369D-03-0.565D-02 0.118D-01 0.306D-01 0.681D-02
 Coeff-Com: -0.600D-01-0.531D-01 0.118D+00 0.246D+00-0.277D+00-0.954D+00
 Coeff-Com:  0.137D+00 0.180D+01
 Coeff:      0.248D-05-0.409D-05 0.148D-04 0.374D-05-0.738D-04-0.162D-03
 Coeff:      0.277D-03-0.369D-03-0.565D-02 0.118D-01 0.306D-01 0.681D-02
 Coeff:     -0.600D-01-0.531D-01 0.118D+00 0.246D+00-0.277D+00-0.954D+00
 Coeff:      0.137D+00 0.180D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=2.34D-05 DE=-2.92D-09 OVMax= 6.01D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09385091594     Delta-E=       -0.000000003060 Rises=F Damp=F
 DIIS: error= 5.22D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09385091594     IErMin=20 ErrMin= 5.22D-07
 ErrMax= 5.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 6.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06-0.122D-04-0.144D-04 0.964D-04 0.259D-03 0.200D-03
 Coeff-Com: -0.282D-03 0.132D-03-0.755D-02-0.364D-02 0.294D-01 0.202D-01
 Coeff-Com: -0.446D-01-0.776D-01 0.114D+00 0.333D+00-0.229D+00-0.906D+00
 Coeff-Com:  0.176D+00 0.160D+01
 Coeff:     -0.260D-06-0.122D-04-0.144D-04 0.964D-04 0.259D-03 0.200D-03
 Coeff:     -0.282D-03 0.132D-03-0.755D-02-0.364D-02 0.294D-01 0.202D-01
 Coeff:     -0.446D-01-0.776D-01 0.114D+00 0.333D+00-0.229D+00-0.906D+00
 Coeff:      0.176D+00 0.160D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=3.64D-05 DE=-3.06D-09 OVMax= 5.57D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.00D+00
 E= -2905.09385091788     Delta-E=       -0.000000001931 Rises=F Damp=F
 DIIS: error= 2.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09385091788     IErMin=20 ErrMin= 2.43D-07
 ErrMax= 2.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-05-0.241D-05 0.304D-04 0.944D-04-0.770D-04 0.139D-03
 Coeff-Com:  0.228D-02-0.564D-02-0.124D-01-0.127D-03 0.261D-01 0.183D-01
 Coeff-Com: -0.569D-01-0.971D-01 0.163D+00 0.401D+00-0.180D+00-0.812D+00
 Coeff-Com:  0.247D+00 0.131D+01
 Coeff:     -0.748D-05-0.241D-05 0.304D-04 0.944D-04-0.770D-04 0.139D-03
 Coeff:      0.228D-02-0.564D-02-0.124D-01-0.127D-03 0.261D-01 0.183D-01
 Coeff:     -0.569D-01-0.971D-01 0.163D+00 0.401D+00-0.180D+00-0.812D+00
 Coeff:      0.247D+00 0.131D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.20D-05 DE=-1.93D-09 OVMax= 3.19D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.28D-08    CP:  1.00D+00  1.50D+00
 E= -2905.09385091844     Delta-E=       -0.000000000563 Rises=F Damp=F
 DIIS: error= 9.59D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09385091844     IErMin=20 ErrMin= 9.59D-08
 ErrMax= 9.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05-0.217D-04-0.525D-04-0.873D-04 0.786D-04 0.697D-03
 Coeff-Com:  0.432D-03-0.324D-02-0.948D-02 0.245D-02 0.213D-01 0.739D-02
 Coeff-Com: -0.778D-01-0.603D-01 0.238D+00 0.269D+00-0.372D+00-0.510D+00
 Coeff-Com:  0.467D+00 0.103D+01
 Coeff:      0.244D-05-0.217D-04-0.525D-04-0.873D-04 0.786D-04 0.697D-03
 Coeff:      0.432D-03-0.324D-02-0.948D-02 0.245D-02 0.213D-01 0.739D-02
 Coeff:     -0.778D-01-0.603D-01 0.238D+00 0.269D+00-0.372D+00-0.510D+00
 Coeff:      0.467D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=7.52D-08 MaxDP=1.27D-05 DE=-5.63D-10 OVMax= 1.45D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  1.74D+00  1.49D+00
 E= -2905.09385091857     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 4.71D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09385091857     IErMin=20 ErrMin= 4.71D-08
 ErrMax= 4.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-12 BMatP= 3.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-06-0.149D-04-0.131D-04-0.593D-05 0.137D-03 0.164D-03
 Coeff-Com: -0.236D-03-0.755D-03-0.827D-03 0.975D-03 0.585D-02-0.173D-02
 Coeff-Com: -0.306D-01-0.881D-02 0.801D-01 0.536D-01-0.151D+00-0.167D+00
 Coeff-Com:  0.236D+00 0.985D+00
 Coeff:      0.320D-06-0.149D-04-0.131D-04-0.593D-05 0.137D-03 0.164D-03
 Coeff:     -0.236D-03-0.755D-03-0.827D-03 0.975D-03 0.585D-02-0.173D-02
 Coeff:     -0.306D-01-0.881D-02 0.801D-01 0.536D-01-0.151D+00-0.167D+00
 Coeff:      0.236D+00 0.985D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=2.72D-06 DE=-1.34D-10 OVMax= 4.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.80D+00  1.72D+00  1.14D+00
 E= -2905.09385091857     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09385091857     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 6.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.159D-04-0.796D-05-0.169D-03 0.298D-03 0.891D-03
 Coeff-Com:  0.596D-03-0.155D-02-0.238D-02 0.205D-02 0.115D-01-0.179D-02
 Coeff-Com: -0.430D-01-0.181D-01 0.769D-01 0.461D-01-0.124D+00-0.125D+00
 Coeff-Com:  0.218D+00 0.960D+00
 Coeff:     -0.168D-05 0.159D-04-0.796D-05-0.169D-03 0.298D-03 0.891D-03
 Coeff:      0.596D-03-0.155D-02-0.238D-02 0.205D-02 0.115D-01-0.179D-02
 Coeff:     -0.430D-01-0.181D-01 0.769D-01 0.461D-01-0.124D+00-0.125D+00
 Coeff:      0.218D+00 0.960D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=8.78D-09 MaxDP=1.16D-06 DE= 0.00D+00 OVMax= 1.40D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.98D-09    CP:  1.00D+00  1.82D+00  1.76D+00  1.27D+00  1.24D+00
 E= -2905.09385091845     Delta-E=        0.000000000125 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09385091857     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-05 0.181D-05-0.915D-04 0.930D-04 0.501D-03 0.507D-03
 Coeff-Com: -0.654D-03-0.149D-02 0.978D-04 0.602D-02 0.384D-02-0.185D-01
 Coeff-Com: -0.198D-01 0.247D-01 0.403D-01-0.172D-01-0.790D-01-0.118D+00
 Coeff-Com:  0.257D+00 0.922D+00
 Coeff:      0.731D-05 0.181D-05-0.915D-04 0.930D-04 0.501D-03 0.507D-03
 Coeff:     -0.654D-03-0.149D-02 0.978D-04 0.602D-02 0.384D-02-0.185D-01
 Coeff:     -0.198D-01 0.247D-01 0.403D-01-0.172D-01-0.790D-01-0.118D+00
 Coeff:      0.257D+00 0.922D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=5.74D-07 DE= 1.25D-10 OVMax= 6.84D-07

 Error on total polarization charges =  0.01647
 SCF Done:  E(UBHandHLYP) =  -2905.09385092     A.U. after   26 cycles
            NFock= 26  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900621745279D+03 PE=-1.120166304087D+04 EE= 3.232199522181D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jul 19 16:19:48 2021, MaxMem=  4294967296 cpu:     12043.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12013313D+03


 **** Warning!!: The largest beta MO coefficient is  0.11939314D+03

 Leave Link  801 at Mon Jul 19 16:19:49 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 19 16:19:52 2021, MaxMem=  4294967296 cpu:        49.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 19 16:19:53 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 19 16:34:13 2021, MaxMem=  4294967296 cpu:     13680.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.64D+02 1.77D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.19D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.33D-01 1.01D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.51D-03 4.35D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-05 5.60D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.74D-07 4.22D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.25D-09 3.95D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.65D-11 3.49D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.40D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.15D-15 4.92D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.87D-16 1.01D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.08 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 19 17:59:51 2021, MaxMem=  4294967296 cpu:     81986.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39198-102.72406 -39.76654 -34.84586 -34.84373
 Alpha  occ. eigenvalues --  -34.80924 -19.77817 -19.77442 -19.73805 -19.73712
 Alpha  occ. eigenvalues --  -14.86602 -14.86338 -10.78641 -10.78329 -10.67583
 Alpha  occ. eigenvalues --  -10.66900 -10.61716 -10.61215 -10.58352 -10.58147
 Alpha  occ. eigenvalues --  -10.57934 -10.57332  -9.80033  -7.44940  -7.44835
 Alpha  occ. eigenvalues --   -7.44833  -4.79531  -3.24674  -3.24283  -3.17356
 Alpha  occ. eigenvalues --   -1.32404  -1.32337  -1.23258  -1.22654  -1.09411
 Alpha  occ. eigenvalues --   -1.09009  -0.94585  -0.94113  -0.86131  -0.85560
 Alpha  occ. eigenvalues --   -0.83655  -0.80730  -0.80319  -0.78069  -0.76058
 Alpha  occ. eigenvalues --   -0.71162  -0.70275  -0.68239  -0.66659  -0.65872
 Alpha  occ. eigenvalues --   -0.64599  -0.62973  -0.62163  -0.60364  -0.60034
 Alpha  occ. eigenvalues --   -0.59421  -0.58809  -0.58478  -0.56623  -0.55792
 Alpha  occ. eigenvalues --   -0.55629  -0.55047  -0.53492  -0.53133  -0.52874
 Alpha  occ. eigenvalues --   -0.52116  -0.51193  -0.50593  -0.48449  -0.48276
 Alpha  occ. eigenvalues --   -0.46776  -0.46481  -0.45838  -0.45605  -0.45213
 Alpha  occ. eigenvalues --   -0.43836  -0.43701  -0.42737  -0.42291  -0.41655
 Alpha  occ. eigenvalues --   -0.41416  -0.41052  -0.40288  -0.38372  -0.33266
 Alpha  occ. eigenvalues --   -0.32492  -0.32343
 Alpha virt. eigenvalues --   -0.00535  -0.00370   0.00535   0.01307   0.01533
 Alpha virt. eigenvalues --    0.02270   0.02471   0.03104   0.03292   0.04363
 Alpha virt. eigenvalues --    0.04521   0.04888   0.05163   0.05301   0.05557
 Alpha virt. eigenvalues --    0.06199   0.06613   0.06944   0.07136   0.07517
 Alpha virt. eigenvalues --    0.08376   0.08602   0.09102   0.09303   0.09724
 Alpha virt. eigenvalues --    0.09903   0.10236   0.10531   0.10702   0.10974
 Alpha virt. eigenvalues --    0.11567   0.11746   0.12243   0.12399   0.13217
 Alpha virt. eigenvalues --    0.13287   0.13444   0.13933   0.14091   0.14278
 Alpha virt. eigenvalues --    0.14835   0.15237   0.15368   0.15569   0.15626
 Alpha virt. eigenvalues --    0.15910   0.16064   0.16373   0.16517   0.16945
 Alpha virt. eigenvalues --    0.17051   0.17252   0.17385   0.17460   0.17815
 Alpha virt. eigenvalues --    0.17953   0.18739   0.18920   0.19244   0.19660
 Alpha virt. eigenvalues --    0.19834   0.20188   0.20400   0.20754   0.20921
 Alpha virt. eigenvalues --    0.21317   0.21641   0.21792   0.22206   0.22345
 Alpha virt. eigenvalues --    0.22583   0.22840   0.23701   0.23759   0.24214
 Alpha virt. eigenvalues --    0.24501   0.24779   0.25415   0.25539   0.26089
 Alpha virt. eigenvalues --    0.26112   0.26332   0.27105   0.27508   0.27566
 Alpha virt. eigenvalues --    0.28168   0.28502   0.28752   0.28980   0.29115
 Alpha virt. eigenvalues --    0.29437   0.29978   0.30231   0.30548   0.31480
 Alpha virt. eigenvalues --    0.31689   0.31824   0.32016   0.33007   0.33118
 Alpha virt. eigenvalues --    0.33969   0.34399   0.34535   0.34969   0.35292
 Alpha virt. eigenvalues --    0.35637   0.35846   0.36081   0.36543   0.36969
 Alpha virt. eigenvalues --    0.37127   0.37356   0.37789   0.38237   0.38692
 Alpha virt. eigenvalues --    0.38991   0.39306   0.40403   0.41090   0.41241
 Alpha virt. eigenvalues --    0.41935   0.42391   0.43155   0.43636   0.44384
 Alpha virt. eigenvalues --    0.44942   0.45830   0.46406   0.47164   0.47524
 Alpha virt. eigenvalues --    0.48483   0.49574   0.50050   0.50358   0.51147
 Alpha virt. eigenvalues --    0.51811   0.52390   0.52749   0.53015   0.53878
 Alpha virt. eigenvalues --    0.54382   0.54877   0.55752   0.56652   0.57037
 Alpha virt. eigenvalues --    0.57489   0.58845   0.59332   0.59940   0.60884
 Alpha virt. eigenvalues --    0.61147   0.61621   0.62432   0.63123   0.63669
 Alpha virt. eigenvalues --    0.63910   0.64022   0.64936   0.66105   0.67730
 Alpha virt. eigenvalues --    0.68097   0.69829   0.70034   0.70807   0.71346
 Alpha virt. eigenvalues --    0.71861   0.72460   0.73219   0.73501   0.73990
 Alpha virt. eigenvalues --    0.74264   0.74873   0.75671   0.75873   0.76387
 Alpha virt. eigenvalues --    0.76916   0.77262   0.77921   0.78357   0.78696
 Alpha virt. eigenvalues --    0.79101   0.80201   0.80500   0.80877   0.81319
 Alpha virt. eigenvalues --    0.81771   0.82986   0.83950   0.84306   0.85498
 Alpha virt. eigenvalues --    0.86087   0.86178   0.87380   0.88458   0.88765
 Alpha virt. eigenvalues --    0.89670   0.90934   0.92808   0.95947   0.96595
 Alpha virt. eigenvalues --    0.97756   0.98567   0.99170   1.01576   1.02422
 Alpha virt. eigenvalues --    1.03344   1.05352   1.06504   1.06953   1.07412
 Alpha virt. eigenvalues --    1.08120   1.09161   1.11401   1.12835   1.13513
 Alpha virt. eigenvalues --    1.15068   1.16683   1.17632   1.18117   1.19282
 Alpha virt. eigenvalues --    1.19651   1.20689   1.21404   1.23106   1.23914
 Alpha virt. eigenvalues --    1.24696   1.25658   1.26468   1.27687   1.29116
 Alpha virt. eigenvalues --    1.29564   1.30685   1.30876   1.31939   1.33234
 Alpha virt. eigenvalues --    1.34674   1.35722   1.36087   1.39384   1.41401
 Alpha virt. eigenvalues --    1.42178   1.43681   1.44642   1.47109   1.48775
 Alpha virt. eigenvalues --    1.49934   1.51279   1.52814   1.53388   1.53767
 Alpha virt. eigenvalues --    1.55282   1.55599   1.56128   1.56857   1.57619
 Alpha virt. eigenvalues --    1.58791   1.59355   1.60725   1.61286   1.62414
 Alpha virt. eigenvalues --    1.63830   1.64721   1.65994   1.66317   1.66631
 Alpha virt. eigenvalues --    1.66765   1.68016   1.68785   1.69698   1.70755
 Alpha virt. eigenvalues --    1.72439   1.72609   1.72837   1.73113   1.74050
 Alpha virt. eigenvalues --    1.75714   1.76255   1.76460   1.77673   1.78371
 Alpha virt. eigenvalues --    1.78987   1.80273   1.81348   1.82204   1.83328
 Alpha virt. eigenvalues --    1.83710   1.85421   1.85858   1.86606   1.87558
 Alpha virt. eigenvalues --    1.88910   1.89376   1.89843   1.90363   1.92366
 Alpha virt. eigenvalues --    1.92419   1.93027   1.93306   1.95810   1.95949
 Alpha virt. eigenvalues --    1.97493   1.98630   2.00597   2.00898   2.03077
 Alpha virt. eigenvalues --    2.03658   2.05680   2.05736   2.06674   2.07252
 Alpha virt. eigenvalues --    2.07934   2.09915   2.11893   2.13652   2.15268
 Alpha virt. eigenvalues --    2.15709   2.16616   2.18284   2.19122   2.20271
 Alpha virt. eigenvalues --    2.20403   2.22613   2.23477   2.24811   2.25482
 Alpha virt. eigenvalues --    2.27248   2.28240   2.28717   2.29281   2.30082
 Alpha virt. eigenvalues --    2.31650   2.33197   2.36642   2.36986   2.39890
 Alpha virt. eigenvalues --    2.41121   2.42103   2.43884   2.45399   2.47815
 Alpha virt. eigenvalues --    2.48959   2.49831   2.51508   2.52738   2.57806
 Alpha virt. eigenvalues --    2.58759   2.59161   2.59940   2.62274   2.62969
 Alpha virt. eigenvalues --    2.63496   2.63956   2.64648   2.64904   2.65459
 Alpha virt. eigenvalues --    2.65733   2.66047   2.67484   2.68286   2.68919
 Alpha virt. eigenvalues --    2.70370   2.71142   2.72546   2.73126   2.74269
 Alpha virt. eigenvalues --    2.75298   2.75973   2.76567   2.77217   2.78415
 Alpha virt. eigenvalues --    2.80437   2.80768   2.81781   2.83902   2.84672
 Alpha virt. eigenvalues --    2.85742   2.86137   2.87932   2.89053   2.90685
 Alpha virt. eigenvalues --    2.91602   2.93113   2.94023   2.96107   2.96885
 Alpha virt. eigenvalues --    2.99016   2.99185   3.00336   3.01965   3.02753
 Alpha virt. eigenvalues --    3.03681   3.06152   3.06873   3.07027   3.10727
 Alpha virt. eigenvalues --    3.11564   3.12675   3.14724   3.16238   3.16935
 Alpha virt. eigenvalues --    3.17183   3.18183   3.19119   3.23767   3.26190
 Alpha virt. eigenvalues --    3.26540   3.28256   3.29519   3.31234   3.32510
 Alpha virt. eigenvalues --    3.33986   3.35934   3.38213   3.40626   3.41716
 Alpha virt. eigenvalues --    3.46079   3.46928   3.48826   3.59882   3.60299
 Alpha virt. eigenvalues --    3.65719   3.72323   3.73472   3.75323   3.78840
 Alpha virt. eigenvalues --    3.83697   3.93622   3.94396   3.94853   3.95066
 Alpha virt. eigenvalues --    3.97408   3.98500   3.98815   3.99407   4.00104
 Alpha virt. eigenvalues --    4.00963   4.02810   4.04081   4.05184   4.05407
 Alpha virt. eigenvalues --    4.06260   4.08546   4.13478   4.13616   4.14957
 Alpha virt. eigenvalues --    4.21785   4.24599   4.25217   4.27898   4.34809
 Alpha virt. eigenvalues --    4.39226   4.41164   4.44758   4.46978   4.48543
 Alpha virt. eigenvalues --    4.53493   4.88113   4.89646   4.98379   4.99431
 Alpha virt. eigenvalues --    5.18042   5.20110   5.25446   5.27526   5.45060
 Alpha virt. eigenvalues --    5.46357   5.58592   5.61307   5.82975   5.85407
 Alpha virt. eigenvalues --    6.11739   6.13557   7.60558   7.65512   7.65892
 Alpha virt. eigenvalues --    7.76592   7.80247  10.07619  10.13292  10.15657
 Alpha virt. eigenvalues --   10.28637  24.20465  24.20872  24.23881  24.25763
 Alpha virt. eigenvalues --   24.27560  24.27935  24.41061  24.41400  24.42192
 Alpha virt. eigenvalues --   24.42938  26.34199  26.62467  26.75882  33.00494
 Alpha virt. eigenvalues --   36.10003  36.11262  43.71149  43.71940  43.83915
 Alpha virt. eigenvalues --   50.48461  50.49619  50.61180  50.61921 185.53305
 Alpha virt. eigenvalues --  217.15683 982.32477
  Beta  occ. eigenvalues -- -325.39196-102.72409 -39.73640 -34.80909 -34.80815
  Beta  occ. eigenvalues --  -34.80154 -19.77814 -19.77436 -19.73637 -19.73546
  Beta  occ. eigenvalues --  -14.86379 -14.86105 -10.78644 -10.78333 -10.67588
  Beta  occ. eigenvalues --  -10.66905 -10.61716 -10.61211 -10.58352 -10.58146
  Beta  occ. eigenvalues --  -10.57934 -10.57331  -9.80036  -7.44945  -7.44837
  Beta  occ. eigenvalues --   -7.44835  -4.72838  -3.15320  -3.14202  -3.14116
  Beta  occ. eigenvalues --   -1.32295  -1.32230  -1.23030  -1.22421  -1.09058
  Beta  occ. eigenvalues --   -1.08622  -0.94521  -0.94028  -0.86087  -0.85506
  Beta  occ. eigenvalues --   -0.83661  -0.80722  -0.80315  -0.77796  -0.75891
  Beta  occ. eigenvalues --   -0.71124  -0.70179  -0.66584  -0.65848  -0.65693
  Beta  occ. eigenvalues --   -0.62955  -0.62741  -0.60832  -0.59826  -0.59227
  Beta  occ. eigenvalues --   -0.58762  -0.57981  -0.55571  -0.54624  -0.53582
  Beta  occ. eigenvalues --   -0.53416  -0.52709  -0.52362  -0.51767  -0.51253
  Beta  occ. eigenvalues --   -0.50847  -0.50324  -0.48435  -0.48028  -0.46780
  Beta  occ. eigenvalues --   -0.46495  -0.45668  -0.45421  -0.45159  -0.44679
  Beta  occ. eigenvalues --   -0.43515  -0.43137  -0.42649  -0.41653  -0.41412
  Beta  occ. eigenvalues --   -0.41264  -0.40601  -0.40031  -0.32994  -0.32475
  Beta  occ. eigenvalues --   -0.32330
  Beta virt. eigenvalues --   -0.04075  -0.00491  -0.00330   0.00576   0.01320
  Beta virt. eigenvalues --    0.01545   0.02281   0.02488   0.03131   0.03305
  Beta virt. eigenvalues --    0.04376   0.04544   0.04901   0.05168   0.05306
  Beta virt. eigenvalues --    0.05576   0.06248   0.06620   0.06951   0.07143
  Beta virt. eigenvalues --    0.07524   0.08385   0.08612   0.09121   0.09312
  Beta virt. eigenvalues --    0.09749   0.09916   0.10271   0.10556   0.10705
  Beta virt. eigenvalues --    0.11014   0.11583   0.11764   0.12257   0.12409
  Beta virt. eigenvalues --    0.13235   0.13308   0.13459   0.13956   0.14103
  Beta virt. eigenvalues --    0.14306   0.14856   0.15247   0.15411   0.15583
  Beta virt. eigenvalues --    0.15666   0.15918   0.16076   0.16379   0.16564
  Beta virt. eigenvalues --    0.16953   0.17058   0.17287   0.17387   0.17475
  Beta virt. eigenvalues --    0.17823   0.18044   0.18747   0.18952   0.19259
  Beta virt. eigenvalues --    0.19669   0.19901   0.20205   0.20405   0.20782
  Beta virt. eigenvalues --    0.20943   0.21340   0.21688   0.21811   0.22247
  Beta virt. eigenvalues --    0.22378   0.22628   0.22880   0.23736   0.23784
  Beta virt. eigenvalues --    0.24234   0.24525   0.24813   0.25459   0.25555
  Beta virt. eigenvalues --    0.26111   0.26123   0.26352   0.27138   0.27553
  Beta virt. eigenvalues --    0.27598   0.28181   0.28544   0.28777   0.29030
  Beta virt. eigenvalues --    0.29160   0.29485   0.30044   0.30276   0.30569
  Beta virt. eigenvalues --    0.31506   0.31704   0.31871   0.32035   0.33042
  Beta virt. eigenvalues --    0.33172   0.34009   0.34474   0.34574   0.35022
  Beta virt. eigenvalues --    0.35342   0.35667   0.35872   0.36094   0.36589
  Beta virt. eigenvalues --    0.36991   0.37151   0.37393   0.37812   0.38260
  Beta virt. eigenvalues --    0.38721   0.39022   0.39324   0.40499   0.41115
  Beta virt. eigenvalues --    0.41270   0.42006   0.42430   0.43231   0.43662
  Beta virt. eigenvalues --    0.44422   0.44975   0.45924   0.46452   0.47217
  Beta virt. eigenvalues --    0.47628   0.48536   0.49649   0.50074   0.50415
  Beta virt. eigenvalues --    0.51220   0.51858   0.52457   0.52822   0.53082
  Beta virt. eigenvalues --    0.53930   0.54438   0.54957   0.55875   0.56695
  Beta virt. eigenvalues --    0.57094   0.57516   0.58898   0.59379   0.59958
  Beta virt. eigenvalues --    0.60920   0.61183   0.61648   0.62479   0.63199
  Beta virt. eigenvalues --    0.63708   0.63947   0.64061   0.64962   0.66144
  Beta virt. eigenvalues --    0.67775   0.68174   0.69852   0.70070   0.70819
  Beta virt. eigenvalues --    0.71388   0.71932   0.72508   0.73253   0.73522
  Beta virt. eigenvalues --    0.74001   0.74316   0.74890   0.75691   0.75914
  Beta virt. eigenvalues --    0.76404   0.76957   0.77292   0.77955   0.78369
  Beta virt. eigenvalues --    0.78797   0.79125   0.80231   0.80596   0.80952
  Beta virt. eigenvalues --    0.81371   0.81797   0.83055   0.83978   0.84320
  Beta virt. eigenvalues --    0.85507   0.86134   0.86212   0.87396   0.88521
  Beta virt. eigenvalues --    0.89110   0.89722   0.91057   0.92888   0.96086
  Beta virt. eigenvalues --    0.96661   0.97822   0.98672   0.99344   1.01689
  Beta virt. eigenvalues --    1.02689   1.03459   1.05475   1.06555   1.07091
  Beta virt. eigenvalues --    1.07577   1.08167   1.09433   1.11427   1.13162
  Beta virt. eigenvalues --    1.13558   1.15088   1.16740   1.17676   1.18158
  Beta virt. eigenvalues --    1.19338   1.19718   1.20717   1.21444   1.23207
  Beta virt. eigenvalues --    1.23939   1.24726   1.25726   1.26520   1.27744
  Beta virt. eigenvalues --    1.29242   1.29629   1.30718   1.30905   1.31964
  Beta virt. eigenvalues --    1.33272   1.34736   1.35749   1.36140   1.39486
  Beta virt. eigenvalues --    1.41486   1.42361   1.43725   1.44796   1.47202
  Beta virt. eigenvalues --    1.48827   1.49951   1.51328   1.52860   1.53448
  Beta virt. eigenvalues --    1.53791   1.55315   1.55638   1.56157   1.56881
  Beta virt. eigenvalues --    1.57713   1.58849   1.59432   1.60860   1.61428
  Beta virt. eigenvalues --    1.62542   1.63850   1.64857   1.66037   1.66388
  Beta virt. eigenvalues --    1.66673   1.66814   1.68100   1.68989   1.69806
  Beta virt. eigenvalues --    1.71059   1.72553   1.72748   1.72910   1.73237
  Beta virt. eigenvalues --    1.74358   1.75816   1.76292   1.76509   1.77948
  Beta virt. eigenvalues --    1.78447   1.79009   1.80355   1.81398   1.82426
  Beta virt. eigenvalues --    1.83436   1.84062   1.85451   1.85884   1.86632
  Beta virt. eigenvalues --    1.87699   1.88983   1.89423   1.90021   1.90506
  Beta virt. eigenvalues --    1.92416   1.92485   1.93130   1.93673   1.95911
  Beta virt. eigenvalues --    1.96177   1.97653   1.98815   2.00690   2.00967
  Beta virt. eigenvalues --    2.03167   2.03883   2.05811   2.05891   2.06909
  Beta virt. eigenvalues --    2.07403   2.08205   2.10005   2.12085   2.13747
  Beta virt. eigenvalues --    2.15343   2.15804   2.16746   2.18322   2.19309
  Beta virt. eigenvalues --    2.20372   2.20465   2.22781   2.23585   2.24950
  Beta virt. eigenvalues --    2.25611   2.27527   2.28503   2.28754   2.30109
  Beta virt. eigenvalues --    2.30482   2.32226   2.33911   2.36841   2.37419
  Beta virt. eigenvalues --    2.40038   2.41478   2.42703   2.44008   2.45572
  Beta virt. eigenvalues --    2.48505   2.49454   2.50001   2.51647   2.52832
  Beta virt. eigenvalues --    2.57873   2.58840   2.59201   2.59976   2.62306
  Beta virt. eigenvalues --    2.63001   2.63577   2.64004   2.64677   2.64957
  Beta virt. eigenvalues --    2.65531   2.65766   2.66180   2.67530   2.68375
  Beta virt. eigenvalues --    2.69053   2.70518   2.71308   2.72669   2.73227
  Beta virt. eigenvalues --    2.74357   2.75332   2.76053   2.76613   2.77315
  Beta virt. eigenvalues --    2.78473   2.80490   2.80789   2.81821   2.83929
  Beta virt. eigenvalues --    2.84685   2.85775   2.86188   2.87993   2.89090
  Beta virt. eigenvalues --    2.90722   2.91672   2.93198   2.94089   2.96196
  Beta virt. eigenvalues --    2.96986   2.99122   2.99315   3.00487   3.02118
  Beta virt. eigenvalues --    3.03133   3.03809   3.06230   3.06947   3.07084
  Beta virt. eigenvalues --    3.10777   3.11612   3.12719   3.14751   3.16269
  Beta virt. eigenvalues --    3.16957   3.17769   3.18295   3.19175   3.23908
  Beta virt. eigenvalues --    3.26289   3.26683   3.28397   3.29650   3.31249
  Beta virt. eigenvalues --    3.32566   3.34025   3.36028   3.38319   3.40713
  Beta virt. eigenvalues --    3.41800   3.46192   3.47041   3.48952   3.59918
  Beta virt. eigenvalues --    3.60341   3.65855   3.72436   3.73596   3.75484
  Beta virt. eigenvalues --    3.79057   3.83787   3.93626   3.94418   3.94864
  Beta virt. eigenvalues --    3.95072   3.97413   3.98516   3.98854   3.99666
  Beta virt. eigenvalues --    4.00247   4.01650   4.03270   4.05352   4.06014
  Beta virt. eigenvalues --    4.06848   4.08287   4.10654   4.14775   4.17212
  Beta virt. eigenvalues --    4.18006   4.22313   4.24726   4.26469   4.28234
  Beta virt. eigenvalues --    4.36316   4.39878   4.41350   4.44874   4.47008
  Beta virt. eigenvalues --    4.48780   4.53726   4.88251   4.89773   4.98501
  Beta virt. eigenvalues --    4.99553   5.18043   5.20106   5.25578   5.27651
  Beta virt. eigenvalues --    5.45381   5.46690   5.58609   5.61346   5.83065
  Beta virt. eigenvalues --    5.85471   6.11865   6.13669   7.62530   7.67192
  Beta virt. eigenvalues --    7.67815   7.78554   7.91294  10.08187  10.15689
  Beta virt. eigenvalues --   10.17861  10.32677  24.20463  24.20870  24.23877
  Beta virt. eigenvalues --   24.25761  24.27559  24.27936  24.41061  24.41400
  Beta virt. eigenvalues --   24.42193  24.42939  26.34197  26.62465  26.75880
  Beta virt. eigenvalues --   33.03419  36.10195  36.11456  43.72082  43.74998
  Beta virt. eigenvalues --   43.87013  50.48492  50.49646  50.61286  50.62035
  Beta virt. eigenvalues --  185.54337 217.15682 982.32669
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   20.052487  -6.953584   0.145372  -0.112871  -0.097338   0.128221
     2  C   -6.953584  10.742340  -0.782327   0.022607  -0.063710   0.059363
     3  C    0.145372  -0.782327   6.560353   0.392589   0.488109   0.272360
     4  H   -0.112871   0.022607   0.392589   0.564697  -0.009803  -0.055144
     5  H   -0.097338  -0.063710   0.488109  -0.009803   0.541205  -0.057400
     6  H    0.128221   0.059363   0.272360  -0.055144  -0.057400   0.554289
     7  C   -0.005395  -0.592534  -0.155284   0.029749  -0.006001  -0.046410
     8  H   -0.055598  -0.091390   0.013230  -0.005852  -0.001798  -0.000802
     9  H   -0.070588   0.123248  -0.012537  -0.000749   0.005994   0.004165
    10  H    0.009377  -0.084214   0.031705   0.002848  -0.003501   0.002858
    11  C   -4.896257   2.055281   0.011250  -0.012430   0.034765  -0.034807
    12  O   -0.125769  -0.007875   0.022286   0.006350  -0.000214  -0.003909
    13  N   -2.910945   0.988432   0.135035   0.006808   0.022580  -0.037247
    14  H   -0.215522   0.157648   0.009214   0.004376   0.003113  -0.002323
    15  H   -0.023245  -0.044470   0.013842  -0.000488  -0.000174  -0.001136
    16  Cu   0.602571  -0.315754  -0.106299   0.002374  -0.017815   0.021592
    17  H   -0.003447   0.000762   0.000143  -0.000006   0.000005  -0.000001
    18  H   -0.000855   0.000140  -0.000027   0.000002   0.000001  -0.000002
    19  H    0.000544  -0.000168   0.000009   0.000004  -0.000001   0.000000
    20  C   -0.001624   0.000080   0.000002   0.000028  -0.000006  -0.000002
    21  C    0.011406  -0.000822  -0.000025  -0.000137  -0.000025   0.000019
    22  H   -0.000939   0.000157   0.000058  -0.000001   0.000001   0.000001
    23  C   -0.009695   0.001418  -0.000120  -0.000010   0.000012  -0.000026
    24  H    0.003470  -0.000659  -0.000022   0.000010  -0.000005   0.000005
    25  O   -0.004480   0.000758  -0.000067  -0.000014   0.000003  -0.000004
    26  C   -0.060356   0.039820   0.016542  -0.001512  -0.000394   0.000870
    27  H   -0.000085   0.000029   0.000003  -0.000001   0.000000   0.000000
    28  N    0.128302  -0.035508  -0.000254   0.000904  -0.000505   0.000548
    29  C    0.025272  -0.020826  -0.006988   0.000849  -0.000102   0.000173
    30  O   -0.011220   0.000945   0.000441   0.000270  -0.000013   0.000009
    31  H   -0.002067   0.000554  -0.000174  -0.000028   0.000004   0.000001
    32  H   -0.000272   0.000005  -0.000014   0.000002   0.000000  -0.000001
    33  Cl  -0.169831   0.069444   0.018548   0.000427   0.002980  -0.002332
    34  H   -0.055167   0.655170  -0.290204  -0.020869  -0.021351   0.011493
    35  H    1.095093  -0.170861  -0.094272  -0.010854  -0.009855   0.029479
    36  O    0.026390  -0.071111   0.024812   0.006489   0.005570  -0.006643
    37  H   -0.083413  -0.010881   0.080687  -0.001597   0.008398  -0.021823
    38  H    0.024653  -0.000605   0.002198  -0.000123  -0.000004   0.000158
    39  H    0.021990   0.003065  -0.000314   0.000013   0.000063   0.000016
    40  H    0.022621  -0.013815  -0.001224  -0.000018  -0.000042  -0.000117
               7          8          9         10         11         12
     1  C   -0.005395  -0.055598  -0.070588   0.009377  -4.896257  -0.125769
     2  C   -0.592534  -0.091390   0.123248  -0.084214   2.055281  -0.007875
     3  C   -0.155284   0.013230  -0.012537   0.031705   0.011250   0.022286
     4  H    0.029749  -0.005852  -0.000749   0.002848  -0.012430   0.006350
     5  H   -0.006001  -0.001798   0.005994  -0.003501   0.034765  -0.000214
     6  H   -0.046410  -0.000802   0.004165   0.002858  -0.034807  -0.003909
     7  C    6.337980   0.437941   0.341078   0.414103  -0.139692   0.009261
     8  H    0.437941   0.609564  -0.050210  -0.024186   0.003890  -0.000636
     9  H    0.341078  -0.050210   0.526380  -0.030757  -0.000909   0.000022
    10  H    0.414103  -0.024186  -0.030757   0.524995   0.000987   0.000442
    11  C   -0.139692   0.003890  -0.000909   0.000987   8.265631   0.357489
    12  O    0.009261  -0.000636   0.000022   0.000442   0.357489   7.821699
    13  N    0.075406   0.023766   0.005758   0.011240   1.014882   0.020173
    14  H   -0.023121  -0.012315  -0.002717   0.002836   0.006053   0.005814
    15  H    0.027541   0.003265   0.001453   0.001226  -0.021040  -0.010235
    16  Cu   0.018246   0.028065  -0.017251  -0.003965  -0.776266   0.279850
    17  H   -0.000206   0.000002  -0.000019   0.000013   0.002779   0.000175
    18  H   -0.000031  -0.000014   0.000004  -0.000013   0.000647   0.000006
    19  H    0.000040  -0.000005   0.000000   0.000003  -0.000399   0.000016
    20  C    0.000271  -0.000183   0.000012   0.000008  -0.002887  -0.000779
    21  C   -0.000609   0.002628  -0.000153  -0.000042  -0.005837   0.001481
    22  H   -0.000054   0.000012   0.000000   0.000001   0.001590  -0.000006
    23  C   -0.000333   0.000125   0.000010  -0.000036   0.014939   0.002700
    24  H    0.000249  -0.000146   0.000004   0.000022  -0.005298  -0.000550
    25  O    0.000017   0.000016   0.000000  -0.000002   0.002771   0.000550
    26  C   -0.032720  -0.006638   0.000562  -0.000055   0.076256  -0.016882
    27  H   -0.000015   0.000009   0.000000  -0.000001   0.000014  -0.000022
    28  N    0.011759  -0.002472  -0.000006   0.000928  -0.195680  -0.008293
    29  C    0.012217  -0.001342  -0.000134   0.000060  -0.172043  -0.039956
    30  O    0.000822  -0.000076  -0.000010   0.000055  -0.024039  -0.001037
    31  H    0.000015  -0.000009   0.000003  -0.000006  -0.000440  -0.000197
    32  H    0.000017   0.000037   0.000000  -0.000002   0.000361   0.000120
    33  Cl   0.001592  -0.008343   0.003426  -0.000274   0.148819  -0.020061
    34  H   -0.128128   0.003101   0.003782  -0.031642   0.027744  -0.005440
    35  H   -0.092522  -0.003764   0.000040  -0.001442  -0.314111  -0.015172
    36  O    0.002631  -0.001199   0.000866  -0.000046   0.368144  -0.079225
    37  H    0.028540   0.000384   0.003232   0.000226   0.020350   0.003965
    38  H   -0.001420   0.000171  -0.000131   0.000413  -0.016053   0.000284
    39  H   -0.002956  -0.000156   0.000115  -0.000151   0.001002   0.001386
    40  H    0.004896   0.000835   0.000448  -0.000349   0.005808   0.000764
              13         14         15         16         17         18
     1  C   -2.910945  -0.215522  -0.023245   0.602571  -0.003447  -0.000855
     2  C    0.988432   0.157648  -0.044470  -0.315754   0.000762   0.000140
     3  C    0.135035   0.009214   0.013842  -0.106299   0.000143  -0.000027
     4  H    0.006808   0.004376  -0.000488   0.002374  -0.000006   0.000002
     5  H    0.022580   0.003113  -0.000174  -0.017815   0.000005   0.000001
     6  H   -0.037247  -0.002323  -0.001136   0.021592  -0.000001  -0.000002
     7  C    0.075406  -0.023121   0.027541   0.018246  -0.000206  -0.000031
     8  H    0.023766  -0.012315   0.003265   0.028065   0.000002  -0.000014
     9  H    0.005758  -0.002717   0.001453  -0.017251  -0.000019   0.000004
    10  H    0.011240   0.002836   0.001226  -0.003965   0.000013  -0.000013
    11  C    1.014882   0.006053  -0.021040  -0.776266   0.002779   0.000647
    12  O    0.020173   0.005814  -0.010235   0.279850   0.000175   0.000006
    13  N    7.798520   0.290703   0.369246  -0.468930   0.000337   0.001069
    14  H    0.290703   0.497061  -0.035467   0.049497   0.001023  -0.000059
    15  H    0.369246  -0.035467   0.358385  -0.021744  -0.000050   0.000073
    16  Cu  -0.468930   0.049497  -0.021744  31.908162   0.042078   0.004455
    17  H    0.000337   0.001023  -0.000050   0.042078   0.534220  -0.011666
    18  H    0.001069  -0.000059   0.000073   0.004455  -0.011666   0.567139
    19  H   -0.000781   0.000037   0.000044  -0.011888   0.010877  -0.051473
    20  C   -0.003586   0.001069   0.001572  -0.163176  -0.069976   0.395523
    21  C    0.004343  -0.022371  -0.001837   0.420141   0.549493  -0.037111
    22  H    0.000955  -0.000118   0.000253   0.021516   0.007520  -0.001445
    23  C    0.016183  -0.002103  -0.001940   0.145102  -0.048674   0.004522
    24  H   -0.003520   0.001208   0.000535  -0.044564  -0.013097  -0.004459
    25  O    0.001897  -0.000025   0.000203  -0.003944   0.001402   0.002938
    26  C    0.049715   0.039544   0.021452  -0.786006  -0.108604   0.023097
    27  H    0.000006  -0.000075   0.000014  -0.002174  -0.011785  -0.012011
    28  N   -0.220576   0.020766   0.010095  -0.202965  -0.046352  -0.011868
    29  C   -0.175842   0.029801   0.003272  -0.898269  -0.036602   0.004605
    30  O   -0.003341   0.001675   0.002808   0.214340  -0.001721   0.001140
    31  H    0.000417   0.000251  -0.000046   0.000360  -0.001431   0.000821
    32  H    0.000671  -0.000449   0.000054   0.010414   0.000096   0.000758
    33  Cl   0.082945   0.024476   0.017092  -0.969147  -0.003004  -0.002016
    34  H   -0.002970  -0.033196  -0.014254   0.044023  -0.000582   0.000614
    35  H   -0.278042   0.001481  -0.014817   0.091944  -0.000089  -0.000053
    36  O   -0.016313  -0.001135   0.000909  -0.027812  -0.000004   0.000000
    37  H    0.049444  -0.002281   0.005564  -0.076597   0.000016   0.000004
    38  H   -0.016135   0.003742  -0.001794  -0.022990   0.000573  -0.031488
    39  H    0.002394  -0.002314  -0.005064  -0.007505  -0.007396   0.001250
    40  H    0.024745  -0.019917   0.003064   0.022384  -0.000805   0.001183
              19         20         21         22         23         24
     1  C    0.000544  -0.001624   0.011406  -0.000939  -0.009695   0.003470
     2  C   -0.000168   0.000080  -0.000822   0.000157   0.001418  -0.000659
     3  C    0.000009   0.000002  -0.000025   0.000058  -0.000120  -0.000022
     4  H    0.000004   0.000028  -0.000137  -0.000001  -0.000010   0.000010
     5  H   -0.000001  -0.000006  -0.000025   0.000001   0.000012  -0.000005
     6  H    0.000000  -0.000002   0.000019   0.000001  -0.000026   0.000005
     7  C    0.000040   0.000271  -0.000609  -0.000054  -0.000333   0.000249
     8  H   -0.000005  -0.000183   0.002628   0.000012   0.000125  -0.000146
     9  H    0.000000   0.000012  -0.000153   0.000000   0.000010   0.000004
    10  H    0.000003   0.000008  -0.000042   0.000001  -0.000036   0.000022
    11  C   -0.000399  -0.002887  -0.005837   0.001590   0.014939  -0.005298
    12  O    0.000016  -0.000779   0.001481  -0.000006   0.002700  -0.000550
    13  N   -0.000781  -0.003586   0.004343   0.000955   0.016183  -0.003520
    14  H    0.000037   0.001069  -0.022371  -0.000118  -0.002103   0.001208
    15  H    0.000044   0.001572  -0.001837   0.000253  -0.001940   0.000535
    16  Cu  -0.011888  -0.163176   0.420141   0.021516   0.145102  -0.044564
    17  H    0.010877  -0.069976   0.549493   0.007520  -0.048674  -0.013097
    18  H   -0.051473   0.395523  -0.037111  -0.001445   0.004522  -0.004459
    19  H    0.538051   0.390977   0.065512   0.002938  -0.013358  -0.001791
    20  C    0.390977   6.071947  -0.552182  -0.027302  -0.254275   0.041880
    21  C    0.065512  -0.552182   8.815710   0.066393  -0.297790   0.001621
    22  H    0.002938  -0.027302   0.066393   0.511359   0.395466  -0.046933
    23  C   -0.013358  -0.254275  -0.297790   0.395466   5.982663   0.323082
    24  H   -0.001791   0.041880   0.001621  -0.046933   0.323082   0.603627
    25  O   -0.010396   0.057854  -0.025434   0.002740  -0.009295   0.002833
    26  C   -0.077407   0.123522  -3.203501   0.023525   0.327753  -0.114717
    27  H   -0.037500   0.412270  -0.090663   0.004396  -0.007779   0.000645
    28  N    0.015059   0.118770  -0.050695  -0.031208  -0.032952   0.054531
    29  C   -0.002696   0.326928  -0.088364  -0.086264  -0.302739   0.086062
    30  O    0.000893  -0.004801   0.015154   0.003891  -0.025430  -0.001429
    31  H   -0.001922  -0.007936   0.014366  -0.004075  -0.000652   0.001157
    32  H    0.005632   0.008235  -0.060634  -0.018230   0.407455  -0.027823
    33  Cl   0.002296   0.015363  -0.118523  -0.000597  -0.003636   0.002374
    34  H   -0.000185   0.000072   0.004099  -0.000241   0.001063  -0.000249
    35  H    0.000025  -0.000153   0.001742  -0.000068  -0.000857   0.000338
    36  O    0.000003   0.000005   0.000057  -0.000013   0.000010   0.000010
    37  H    0.000000  -0.000001  -0.000092   0.000006   0.000137  -0.000041
    38  H    0.004660  -0.110341   0.125275   0.002478  -0.010244   0.002477
    39  H   -0.000313  -0.024764   0.035358  -0.001256   0.018214  -0.004677
    40  H    0.000340   0.005683   0.035804   0.000199   0.007058   0.003511
              25         26         27         28         29         30
     1  C   -0.004480  -0.060356  -0.000085   0.128302   0.025272  -0.011220
     2  C    0.000758   0.039820   0.000029  -0.035508  -0.020826   0.000945
     3  C   -0.000067   0.016542   0.000003  -0.000254  -0.006988   0.000441
     4  H   -0.000014  -0.001512  -0.000001   0.000904   0.000849   0.000270
     5  H    0.000003  -0.000394   0.000000  -0.000505  -0.000102  -0.000013
     6  H   -0.000004   0.000870   0.000000   0.000548   0.000173   0.000009
     7  C    0.000017  -0.032720  -0.000015   0.011759   0.012217   0.000822
     8  H    0.000016  -0.006638   0.000009  -0.002472  -0.001342  -0.000076
     9  H    0.000000   0.000562   0.000000  -0.000006  -0.000134  -0.000010
    10  H   -0.000002  -0.000055  -0.000001   0.000928   0.000060   0.000055
    11  C    0.002771   0.076256   0.000014  -0.195680  -0.172043  -0.024039
    12  O    0.000550  -0.016882  -0.000022  -0.008293  -0.039956  -0.001037
    13  N    0.001897   0.049715   0.000006  -0.220576  -0.175842  -0.003341
    14  H   -0.000025   0.039544  -0.000075   0.020766   0.029801   0.001675
    15  H    0.000203   0.021452   0.000014   0.010095   0.003272   0.002808
    16  Cu  -0.003944  -0.786006  -0.002174  -0.202965  -0.898269   0.214340
    17  H    0.001402  -0.108604  -0.011785  -0.046352  -0.036602  -0.001721
    18  H    0.002938   0.023097  -0.012011  -0.011868   0.004605   0.001140
    19  H   -0.010396  -0.077407  -0.037500   0.015059  -0.002696   0.000893
    20  C    0.057854   0.123522   0.412270   0.118770   0.326928  -0.004801
    21  C   -0.025434  -3.203501  -0.090663  -0.050695  -0.088364   0.015154
    22  H    0.002740   0.023525   0.004396  -0.031208  -0.086264   0.003891
    23  C   -0.009295   0.327753  -0.007779  -0.032952  -0.302739  -0.025430
    24  H    0.002833  -0.114717   0.000645   0.054531   0.086062  -0.001429
    25  O    7.771139   0.028487   0.001697  -0.006949   0.240230  -0.092959
    26  C    0.028487  14.960136   0.077115  -1.213115  -3.503632   0.055002
    27  H    0.001697   0.077115   0.525651  -0.011226  -0.017296  -0.000220
    28  N   -0.006949  -1.213115  -0.011226   7.168393   0.760632  -0.067966
    29  C    0.240230  -3.503632  -0.017296   0.760632   8.948143   0.328300
    30  O   -0.092959   0.055002  -0.000220  -0.067966   0.328300   7.865044
    31  H    0.231917  -0.102430  -0.000610   0.004539   0.093294  -0.005552
    32  H    0.002008  -0.025811  -0.003397   0.009720  -0.002064  -0.000840
    33  Cl   0.001136   0.100804  -0.000457   0.138778   0.190509   0.005523
    34  H    0.000350  -0.010182   0.000022  -0.020375  -0.012279  -0.002178
    35  H   -0.000133  -0.011367  -0.000002   0.008477   0.005779  -0.000734
    36  O    0.000000  -0.002605   0.000000   0.000618   0.000474   0.000023
    37  H    0.000017   0.000358   0.000000  -0.002306  -0.002231  -0.000340
    38  H   -0.025892   0.323462   0.000222  -0.014058  -0.039784  -0.008730
    39  H   -0.004037   0.012525   0.000469   0.328986  -0.057562  -0.001849
    40  H    0.000708  -0.084125   0.000145   0.337083  -0.047750  -0.001072
              31         32         33         34         35         36
     1  C   -0.002067  -0.000272  -0.169831  -0.055167   1.095093   0.026390
     2  C    0.000554   0.000005   0.069444   0.655170  -0.170861  -0.071111
     3  C   -0.000174  -0.000014   0.018548  -0.290204  -0.094272   0.024812
     4  H   -0.000028   0.000002   0.000427  -0.020869  -0.010854   0.006489
     5  H    0.000004   0.000000   0.002980  -0.021351  -0.009855   0.005570
     6  H    0.000001  -0.000001  -0.002332   0.011493   0.029479  -0.006643
     7  C    0.000015   0.000017   0.001592  -0.128128  -0.092522   0.002631
     8  H   -0.000009   0.000037  -0.008343   0.003101  -0.003764  -0.001199
     9  H    0.000003   0.000000   0.003426   0.003782   0.000040   0.000866
    10  H   -0.000006  -0.000002  -0.000274  -0.031642  -0.001442  -0.000046
    11  C   -0.000440   0.000361   0.148819   0.027744  -0.314111   0.368144
    12  O   -0.000197   0.000120  -0.020061  -0.005440  -0.015172  -0.079225
    13  N    0.000417   0.000671   0.082945  -0.002970  -0.278042  -0.016313
    14  H    0.000251  -0.000449   0.024476  -0.033196   0.001481  -0.001135
    15  H   -0.000046   0.000054   0.017092  -0.014254  -0.014817   0.000909
    16  Cu   0.000360   0.010414  -0.969147   0.044023   0.091944  -0.027812
    17  H   -0.001431   0.000096  -0.003004  -0.000582  -0.000089  -0.000004
    18  H    0.000821   0.000758  -0.002016   0.000614  -0.000053   0.000000
    19  H   -0.001922   0.005632   0.002296  -0.000185   0.000025   0.000003
    20  C   -0.007936   0.008235   0.015363   0.000072  -0.000153   0.000005
    21  C    0.014366  -0.060634  -0.118523   0.004099   0.001742   0.000057
    22  H   -0.004075  -0.018230  -0.000597  -0.000241  -0.000068  -0.000013
    23  C   -0.000652   0.407455  -0.003636   0.001063  -0.000857   0.000010
    24  H    0.001157  -0.027823   0.002374  -0.000249   0.000338   0.000010
    25  O    0.231917   0.002008   0.001136   0.000350  -0.000133   0.000000
    26  C   -0.102430  -0.025811   0.100804  -0.010182  -0.011367  -0.002605
    27  H   -0.000610  -0.003397  -0.000457   0.000022  -0.000002   0.000000
    28  N    0.004539   0.009720   0.138778  -0.020375   0.008477   0.000618
    29  C    0.093294  -0.002064   0.190509  -0.012279   0.005779   0.000474
    30  O   -0.005552  -0.000840   0.005523  -0.002178  -0.000734   0.000023
    31  H    0.396010   0.000075  -0.001128   0.000382  -0.000055  -0.000035
    32  H    0.000075   0.508895  -0.000254   0.000091  -0.000008   0.000003
    33  Cl  -0.001128  -0.000254  18.208449   0.016445  -0.013537   0.004295
    34  H    0.000382   0.000091   0.016445   0.698744   0.021455  -0.000043
    35  H   -0.000055  -0.000008  -0.013537   0.021455   0.491423   0.006971
    36  O   -0.000035   0.000003   0.004295  -0.000043   0.006971   7.637572
    37  H   -0.000025   0.000004   0.004679  -0.007181  -0.048723   0.249859
    38  H    0.005118  -0.006711   0.037447  -0.016319   0.001361  -0.000022
    39  H    0.000205  -0.001634   0.006430   0.000906   0.001470  -0.000070
    40  H   -0.000398   0.000958   0.014649   0.007819  -0.001023   0.000356
              37         38         39         40
     1  C   -0.083413   0.024653   0.021990   0.022621
     2  C   -0.010881  -0.000605   0.003065  -0.013815
     3  C    0.080687   0.002198  -0.000314  -0.001224
     4  H   -0.001597  -0.000123   0.000013  -0.000018
     5  H    0.008398  -0.000004   0.000063  -0.000042
     6  H   -0.021823   0.000158   0.000016  -0.000117
     7  C    0.028540  -0.001420  -0.002956   0.004896
     8  H    0.000384   0.000171  -0.000156   0.000835
     9  H    0.003232  -0.000131   0.000115   0.000448
    10  H    0.000226   0.000413  -0.000151  -0.000349
    11  C    0.020350  -0.016053   0.001002   0.005808
    12  O    0.003965   0.000284   0.001386   0.000764
    13  N    0.049444  -0.016135   0.002394   0.024745
    14  H   -0.002281   0.003742  -0.002314  -0.019917
    15  H    0.005564  -0.001794  -0.005064   0.003064
    16  Cu  -0.076597  -0.022990  -0.007505   0.022384
    17  H    0.000016   0.000573  -0.007396  -0.000805
    18  H    0.000004  -0.031488   0.001250   0.001183
    19  H    0.000000   0.004660  -0.000313   0.000340
    20  C   -0.000001  -0.110341  -0.024764   0.005683
    21  C   -0.000092   0.125275   0.035358   0.035804
    22  H    0.000006   0.002478  -0.001256   0.000199
    23  C    0.000137  -0.010244   0.018214   0.007058
    24  H   -0.000041   0.002477  -0.004677   0.003511
    25  O    0.000017  -0.025892  -0.004037   0.000708
    26  C    0.000358   0.323462   0.012525  -0.084125
    27  H    0.000000   0.000222   0.000469   0.000145
    28  N   -0.002306  -0.014058   0.328986   0.337083
    29  C   -0.002231  -0.039784  -0.057562  -0.047750
    30  O   -0.000340  -0.008730  -0.001849  -0.001072
    31  H   -0.000025   0.005118   0.000205  -0.000398
    32  H    0.000004  -0.006711  -0.001634   0.000958
    33  Cl   0.004679   0.037447   0.006430   0.014649
    34  H   -0.007181  -0.016319   0.000906   0.007819
    35  H   -0.048723   0.001361   0.001470  -0.001023
    36  O    0.249859  -0.000022  -0.000070   0.000356
    37  H    0.447096  -0.000203  -0.000131   0.000368
    38  H   -0.000203   0.554777   0.006892  -0.033325
    39  H   -0.000131   0.006892   0.382144  -0.019319
    40  H    0.000368  -0.033325  -0.019319   0.365979
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.058026   0.034973  -0.000767  -0.000575   0.001339  -0.001168
     2  C    0.034973  -0.020225   0.000700  -0.000382  -0.000585   0.000434
     3  C   -0.000767   0.000700   0.001031   0.000893  -0.000123   0.000381
     4  H   -0.000575  -0.000382   0.000893  -0.000205  -0.000003   0.000052
     5  H    0.001339  -0.000585  -0.000123  -0.000003  -0.000225   0.000140
     6  H   -0.001168   0.000434   0.000381   0.000052   0.000140  -0.000163
     7  C    0.003805  -0.001777  -0.001491   0.000085  -0.000384   0.000235
     8  H    0.000791  -0.000388  -0.000141   0.000066  -0.000052   0.000030
     9  H    0.000670  -0.000652   0.000228  -0.000016  -0.000031   0.000042
    10  H    0.000189  -0.000178   0.000232   0.000016  -0.000009   0.000009
    11  C    0.027701  -0.014771   0.000939   0.000702  -0.000314   0.000238
    12  O    0.008076  -0.002333   0.001788   0.000335  -0.000022   0.000041
    13  N    0.005665  -0.013381  -0.002823  -0.000204  -0.000276   0.000256
    14  H    0.000499   0.000987   0.000186  -0.000055   0.000047  -0.000038
    15  H    0.001009   0.000191  -0.000434  -0.000017  -0.000007   0.000010
    16  Cu  -0.028945   0.017439  -0.000689  -0.000741   0.000459  -0.000491
    17  H    0.000025   0.000023  -0.000002   0.000001   0.000000   0.000000
    18  H    0.000002  -0.000005   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000014   0.000008   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000150   0.000023  -0.000003  -0.000002   0.000000   0.000000
    21  C    0.000300   0.000171   0.000037   0.000011   0.000000   0.000000
    22  H    0.000026  -0.000008  -0.000001   0.000000   0.000000   0.000000
    23  C   -0.000055  -0.000025   0.000003   0.000001   0.000000   0.000000
    24  H   -0.000036   0.000003  -0.000003  -0.000001   0.000000   0.000000
    25  O   -0.000045  -0.000005  -0.000002  -0.000001   0.000000   0.000000
    26  C   -0.003657  -0.000370  -0.000250  -0.000018  -0.000006   0.000001
    27  H    0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.003352   0.001439   0.000297  -0.000021   0.000022  -0.000009
    29  C    0.000360   0.000914  -0.000061  -0.000028   0.000020  -0.000012
    30  O   -0.002568   0.000095  -0.000149  -0.000063   0.000003  -0.000003
    31  H    0.000059  -0.000026  -0.000001  -0.000001   0.000000   0.000000
    32  H   -0.000015   0.000002   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.003321  -0.002045  -0.000063   0.000002  -0.000064   0.000043
    34  H   -0.000020  -0.000116   0.000154  -0.000039   0.000104  -0.000053
    35  H   -0.003949   0.003205  -0.000212  -0.000148   0.000136  -0.000238
    36  O   -0.001078  -0.000675   0.000911   0.000128  -0.000016   0.000069
    37  H    0.001901   0.000073  -0.001571   0.000121  -0.000110   0.000109
    38  H    0.000358  -0.000137   0.000004   0.000011  -0.000002   0.000001
    39  H    0.000173  -0.000140   0.000054   0.000003  -0.000001   0.000001
    40  H    0.000016  -0.000225   0.000039   0.000001  -0.000005   0.000004
               7          8          9         10         11         12
     1  C    0.003805   0.000791   0.000670   0.000189   0.027701   0.008076
     2  C   -0.001777  -0.000388  -0.000652  -0.000178  -0.014771  -0.002333
     3  C   -0.001491  -0.000141   0.000228   0.000232   0.000939   0.001788
     4  H    0.000085   0.000066  -0.000016   0.000016   0.000702   0.000335
     5  H   -0.000384  -0.000052  -0.000031  -0.000009  -0.000314  -0.000022
     6  H    0.000235   0.000030   0.000042   0.000009   0.000238   0.000041
     7  C   -0.001258  -0.000051  -0.000061  -0.000210   0.001081  -0.000649
     8  H   -0.000051  -0.000359   0.000047   0.000054  -0.000660   0.000021
     9  H   -0.000061   0.000047  -0.000083  -0.000008  -0.000150  -0.000025
    10  H   -0.000210   0.000054  -0.000008   0.000121   0.000315   0.000004
    11  C    0.001081  -0.000660  -0.000150   0.000315  -0.040373  -0.001176
    12  O   -0.000649   0.000021  -0.000025   0.000004  -0.001176   0.082024
    13  N    0.000768  -0.000858  -0.000253   0.000047  -0.020873  -0.023039
    14  H   -0.000259   0.000356   0.000017  -0.000093   0.003183   0.000183
    15  H   -0.000467   0.000003   0.000008  -0.000057   0.002054  -0.001053
    16  Cu   0.001310   0.000675   0.000209  -0.000254   0.035124  -0.022668
    17  H   -0.000001  -0.000007   0.000001   0.000000  -0.000061   0.000022
    18  H    0.000000   0.000001   0.000000   0.000000   0.000005  -0.000004
    19  H    0.000000   0.000000   0.000000   0.000000   0.000018   0.000010
    20  C    0.000001   0.000005   0.000000  -0.000001   0.000200  -0.000049
    21  C   -0.000023   0.000005  -0.000002   0.000004  -0.000216   0.000769
    22  H    0.000000  -0.000001   0.000000   0.000000  -0.000048  -0.000027
    23  C    0.000012  -0.000011   0.000000   0.000001  -0.000494   0.000080
    24  H   -0.000004   0.000002   0.000000  -0.000001   0.000163  -0.000050
    25  O    0.000001  -0.000001   0.000000   0.000000  -0.000071  -0.000086
    26  C    0.000457  -0.000198   0.000016   0.000025  -0.007657  -0.003000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000001
    28  N   -0.000686   0.000352  -0.000003  -0.000056   0.008531   0.004135
    29  C   -0.000338   0.000193   0.000003  -0.000049   0.011285  -0.000006
    30  O    0.000072  -0.000008   0.000002   0.000000   0.001226  -0.008015
    31  H   -0.000002   0.000001   0.000000   0.000000   0.000092  -0.000091
    32  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000006
    33  Cl  -0.000350  -0.000022  -0.000010  -0.000006  -0.000886  -0.001780
    34  H    0.000086   0.000054  -0.000007  -0.000043   0.000507  -0.000128
    35  H    0.000933   0.000161   0.000093   0.000011   0.001111   0.000112
    36  O   -0.000246   0.000021   0.000000  -0.000012   0.001151   0.000650
    37  H   -0.000309  -0.000075   0.000000  -0.000003  -0.000677  -0.000303
    38  H    0.000008  -0.000038   0.000003   0.000004  -0.000734   0.000101
    39  H    0.000017  -0.000014  -0.000001   0.000006  -0.000520   0.000223
    40  H    0.000029  -0.000019  -0.000010   0.000013  -0.000571   0.000088
              13         14         15         16         17         18
     1  C    0.005665   0.000499   0.001009  -0.028945   0.000025   0.000002
     2  C   -0.013381   0.000987   0.000191   0.017439   0.000023  -0.000005
     3  C   -0.002823   0.000186  -0.000434  -0.000689  -0.000002   0.000000
     4  H   -0.000204  -0.000055  -0.000017  -0.000741   0.000001   0.000000
     5  H   -0.000276   0.000047  -0.000007   0.000459   0.000000   0.000000
     6  H    0.000256  -0.000038   0.000010  -0.000491   0.000000   0.000000
     7  C    0.000768  -0.000259  -0.000467   0.001310  -0.000001   0.000000
     8  H   -0.000858   0.000356   0.000003   0.000675  -0.000007   0.000001
     9  H   -0.000253   0.000017   0.000008   0.000209   0.000001   0.000000
    10  H    0.000047  -0.000093  -0.000057  -0.000254   0.000000   0.000000
    11  C   -0.020873   0.003183   0.002054   0.035124  -0.000061   0.000005
    12  O   -0.023039   0.000183  -0.001053  -0.022668   0.000022  -0.000004
    13  N    0.119718   0.002443   0.002959  -0.001616  -0.000025   0.000001
    14  H    0.002443  -0.003978  -0.000186  -0.004071   0.000034  -0.000006
    15  H    0.002959  -0.000186  -0.003422  -0.002364  -0.000028   0.000002
    16  Cu  -0.001616  -0.004071  -0.002364   0.814817  -0.000787  -0.000048
    17  H   -0.000025   0.000034  -0.000028  -0.000787  -0.000215   0.000083
    18  H    0.000001  -0.000006   0.000002  -0.000048   0.000083  -0.000035
    19  H    0.000027  -0.000002  -0.000003   0.000654   0.000027   0.000022
    20  C    0.000533  -0.000059   0.000024   0.002918  -0.000273   0.000426
    21  C   -0.001426   0.000015  -0.000237   0.002562   0.002083  -0.000994
    22  H   -0.000012   0.000004  -0.000001  -0.000718  -0.000133   0.000007
    23  C   -0.001445   0.000196   0.000126  -0.005288  -0.000444   0.000094
    24  H    0.000373  -0.000038  -0.000027   0.001344   0.000066   0.000007
    25  O   -0.000048   0.000019   0.000018  -0.002434  -0.000056   0.000021
    26  C   -0.004531   0.001898   0.002203  -0.048903  -0.003521   0.001226
    27  H   -0.000008   0.000002   0.000000  -0.000093   0.000014  -0.000038
    28  N    0.000616  -0.002661  -0.002742   0.006892   0.001357  -0.000294
    29  C    0.016464  -0.002592  -0.001730   0.049310   0.001884  -0.000549
    30  O    0.004539   0.000107   0.000413  -0.031410  -0.000181   0.000057
    31  H    0.000108  -0.000018  -0.000008   0.000270   0.000025  -0.000020
    32  H   -0.000028   0.000003   0.000005   0.000137   0.000108  -0.000014
    33  Cl   0.000258  -0.000076   0.000090   0.009209   0.000099  -0.000018
    34  H    0.000780  -0.000217  -0.000020  -0.001082   0.000007   0.000000
    35  H    0.001955  -0.000364   0.000385  -0.002731   0.000002   0.000000
    36  O   -0.000863  -0.000092  -0.000241  -0.001150   0.000000   0.000000
    37  H   -0.000338   0.000116  -0.000032   0.002147  -0.000001   0.000000
    38  H   -0.001295   0.000269   0.000041  -0.004616  -0.000309   0.000100
    39  H   -0.002112   0.000315   0.000281  -0.001700   0.000016   0.000002
    40  H   -0.002180   0.000280   0.000195   0.000044   0.000079  -0.000024
              19         20         21         22         23         24
     1  C   -0.000014  -0.000150   0.000300   0.000026  -0.000055  -0.000036
     2  C    0.000008   0.000023   0.000171  -0.000008  -0.000025   0.000003
     3  C    0.000000  -0.000003   0.000037  -0.000001   0.000003  -0.000003
     4  H    0.000000  -0.000002   0.000011   0.000000   0.000001  -0.000001
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  C    0.000000   0.000001  -0.000023   0.000000   0.000012  -0.000004
     8  H    0.000000   0.000005   0.000005  -0.000001  -0.000011   0.000002
     9  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    10  H    0.000000  -0.000001   0.000004   0.000000   0.000001  -0.000001
    11  C    0.000018   0.000200  -0.000216  -0.000048  -0.000494   0.000163
    12  O    0.000010  -0.000049   0.000769  -0.000027   0.000080  -0.000050
    13  N    0.000027   0.000533  -0.001426  -0.000012  -0.001445   0.000373
    14  H   -0.000002  -0.000059   0.000015   0.000004   0.000196  -0.000038
    15  H   -0.000003   0.000024  -0.000237  -0.000001   0.000126  -0.000027
    16  Cu   0.000654   0.002918   0.002562  -0.000718  -0.005288   0.001344
    17  H    0.000027  -0.000273   0.002083  -0.000133  -0.000444   0.000066
    18  H    0.000022   0.000426  -0.000994   0.000007   0.000094   0.000007
    19  H   -0.000218  -0.001411   0.002135   0.000101   0.000120  -0.000112
    20  C   -0.001411  -0.000067  -0.005720   0.000799   0.004193  -0.000535
    21  C    0.002135  -0.005720   0.021766  -0.001088  -0.001008  -0.000915
    22  H    0.000101   0.000799  -0.001088  -0.000255  -0.000137   0.000202
    23  C    0.000120   0.004193  -0.001008  -0.000137  -0.007330   0.001444
    24  H   -0.000112  -0.000535  -0.000915   0.000202   0.001444  -0.000396
    25  O   -0.000046   0.000371  -0.002118   0.000053  -0.000501   0.000110
    26  C   -0.000744   0.018282  -0.043141   0.000116  -0.016185   0.003978
    27  H    0.000103  -0.000240   0.000520  -0.000031  -0.000414   0.000025
    28  N   -0.000119  -0.006233   0.015487   0.000288   0.007989  -0.002336
    29  C   -0.000509  -0.014932   0.019421   0.000577   0.022580  -0.003891
    30  O   -0.000105   0.000823  -0.004954   0.000123  -0.000707   0.000223
    31  H    0.000013  -0.000097  -0.000052  -0.000005   0.000473  -0.000037
    32  H   -0.000035  -0.000446   0.000915   0.000109  -0.000258  -0.000054
    33  Cl  -0.000049  -0.000167  -0.000878   0.000055   0.000036  -0.000039
    34  H    0.000000  -0.000007   0.000046   0.000001   0.000005  -0.000002
    35  H   -0.000001  -0.000008   0.000003   0.000004  -0.000001  -0.000004
    36  O    0.000000   0.000000   0.000004   0.000000   0.000004  -0.000003
    37  H    0.000000   0.000001  -0.000002  -0.000001  -0.000002   0.000001
    38  H    0.000177   0.001730  -0.000850  -0.000135  -0.001432   0.000241
    39  H    0.000027   0.000404  -0.000074   0.000022  -0.001324   0.000229
    40  H    0.000027   0.000251  -0.000532   0.000010  -0.000767   0.000079
              25         26         27         28         29         30
     1  C   -0.000045  -0.003657   0.000001   0.003352   0.000360  -0.002568
     2  C   -0.000005  -0.000370   0.000001   0.001439   0.000914   0.000095
     3  C   -0.000002  -0.000250   0.000000   0.000297  -0.000061  -0.000149
     4  H   -0.000001  -0.000018   0.000000  -0.000021  -0.000028  -0.000063
     5  H    0.000000  -0.000006   0.000000   0.000022   0.000020   0.000003
     6  H    0.000000   0.000001   0.000000  -0.000009  -0.000012  -0.000003
     7  C    0.000001   0.000457   0.000000  -0.000686  -0.000338   0.000072
     8  H   -0.000001  -0.000198   0.000000   0.000352   0.000193  -0.000008
     9  H    0.000000   0.000016   0.000000  -0.000003   0.000003   0.000002
    10  H    0.000000   0.000025   0.000000  -0.000056  -0.000049   0.000000
    11  C   -0.000071  -0.007657  -0.000004   0.008531   0.011285   0.001226
    12  O   -0.000086  -0.003000   0.000001   0.004135  -0.000006  -0.008015
    13  N   -0.000048  -0.004531  -0.000008   0.000616   0.016464   0.004539
    14  H    0.000019   0.001898   0.000002  -0.002661  -0.002592   0.000107
    15  H    0.000018   0.002203   0.000000  -0.002742  -0.001730   0.000413
    16  Cu  -0.002434  -0.048903  -0.000093   0.006892   0.049310  -0.031410
    17  H   -0.000056  -0.003521   0.000014   0.001357   0.001884  -0.000181
    18  H    0.000021   0.001226  -0.000038  -0.000294  -0.000549   0.000057
    19  H   -0.000046  -0.000744   0.000103  -0.000119  -0.000509  -0.000105
    20  C    0.000371   0.018282  -0.000240  -0.006233  -0.014932   0.000823
    21  C   -0.002118  -0.043141   0.000520   0.015487   0.019421  -0.004954
    22  H    0.000053   0.000116  -0.000031   0.000288   0.000577   0.000123
    23  C   -0.000501  -0.016185  -0.000414   0.007989   0.022580  -0.000707
    24  H    0.000110   0.003978   0.000025  -0.002336  -0.003891   0.000223
    25  O    0.002430  -0.001260  -0.000029  -0.000513   0.004267   0.000507
    26  C   -0.001260  -0.041572  -0.000781   0.001707   0.125858   0.009820
    27  H   -0.000029  -0.000781   0.000225   0.000141   0.000834  -0.000017
    28  N   -0.000513   0.001707   0.000141   0.114007  -0.049511  -0.020709
    29  C    0.004267   0.125858   0.000834  -0.049511  -0.190316   0.004562
    30  O    0.000507   0.009820  -0.000017  -0.020709   0.004562   0.078288
    31  H    0.000717   0.004327   0.000017  -0.000644  -0.005221   0.000558
    32  H   -0.000029  -0.000951   0.000006   0.000088   0.000747  -0.000044
    33  Cl   0.000036   0.007400   0.000004  -0.005096  -0.003561   0.001636
    34  H    0.000001   0.000262   0.000001  -0.000311  -0.000231  -0.000038
    35  H   -0.000001  -0.000156   0.000000  -0.000067   0.000073  -0.000085
    36  O    0.000000   0.000086   0.000000  -0.000060  -0.000172  -0.000029
    37  H    0.000000  -0.000041   0.000000   0.000082   0.000069   0.000026
    38  H   -0.000309  -0.008950  -0.000060   0.005533   0.011291  -0.000505
    39  H   -0.000101  -0.002989   0.000006   0.001871   0.006114  -0.000237
    40  H   -0.000095  -0.001906  -0.000008   0.001670   0.004750  -0.000269
              31         32         33         34         35         36
     1  C    0.000059  -0.000015   0.003321  -0.000020  -0.003949  -0.001078
     2  C   -0.000026   0.000002  -0.002045  -0.000116   0.003205  -0.000675
     3  C   -0.000001   0.000000  -0.000063   0.000154  -0.000212   0.000911
     4  H   -0.000001   0.000000   0.000002  -0.000039  -0.000148   0.000128
     5  H    0.000000   0.000000  -0.000064   0.000104   0.000136  -0.000016
     6  H    0.000000   0.000000   0.000043  -0.000053  -0.000238   0.000069
     7  C   -0.000002   0.000000  -0.000350   0.000086   0.000933  -0.000246
     8  H    0.000001   0.000000  -0.000022   0.000054   0.000161   0.000021
     9  H    0.000000   0.000000  -0.000010  -0.000007   0.000093   0.000000
    10  H    0.000000   0.000000  -0.000006  -0.000043   0.000011  -0.000012
    11  C    0.000092   0.000003  -0.000886   0.000507   0.001111   0.001151
    12  O   -0.000091   0.000006  -0.001780  -0.000128   0.000112   0.000650
    13  N    0.000108  -0.000028   0.000258   0.000780   0.001955  -0.000863
    14  H   -0.000018   0.000003  -0.000076  -0.000217  -0.000364  -0.000092
    15  H   -0.000008   0.000005   0.000090  -0.000020   0.000385  -0.000241
    16  Cu   0.000270   0.000137   0.009209  -0.001082  -0.002731  -0.001150
    17  H    0.000025   0.000108   0.000099   0.000007   0.000002   0.000000
    18  H   -0.000020  -0.000014  -0.000018   0.000000   0.000000   0.000000
    19  H    0.000013  -0.000035  -0.000049   0.000000  -0.000001   0.000000
    20  C   -0.000097  -0.000446  -0.000167  -0.000007  -0.000008   0.000000
    21  C   -0.000052   0.000915  -0.000878   0.000046   0.000003   0.000004
    22  H   -0.000005   0.000109   0.000055   0.000001   0.000004   0.000000
    23  C    0.000473  -0.000258   0.000036   0.000005  -0.000001   0.000004
    24  H   -0.000037  -0.000054  -0.000039  -0.000002  -0.000004  -0.000003
    25  O    0.000717  -0.000029   0.000036   0.000001  -0.000001   0.000000
    26  C    0.004327  -0.000951   0.007400   0.000262  -0.000156   0.000086
    27  H    0.000017   0.000006   0.000004   0.000001   0.000000   0.000000
    28  N   -0.000644   0.000088  -0.005096  -0.000311  -0.000067  -0.000060
    29  C   -0.005221   0.000747  -0.003561  -0.000231   0.000073  -0.000172
    30  O    0.000558  -0.000044   0.001636  -0.000038  -0.000085  -0.000029
    31  H   -0.000690   0.000020  -0.000003  -0.000001   0.000004  -0.000004
    32  H    0.000020  -0.000160  -0.000022  -0.000001  -0.000001   0.000000
    33  Cl  -0.000003  -0.000022  -0.007654   0.000415   0.000038  -0.000105
    34  H   -0.000001  -0.000001   0.000415  -0.000353   0.000041   0.000039
    35  H    0.000004  -0.000001   0.000038   0.000041   0.000057  -0.000214
    36  O   -0.000004   0.000000  -0.000105   0.000039  -0.000214   0.002051
    37  H    0.000000   0.000000  -0.000047   0.000100   0.000816  -0.001138
    38  H    0.000205   0.000047   0.001008   0.000021   0.000013   0.000006
    39  H    0.000050  -0.000043   0.000147  -0.000014  -0.000021   0.000022
    40  H    0.000033  -0.000041  -0.000383   0.000030   0.000015   0.000008
              37         38         39         40
     1  C    0.001901   0.000358   0.000173   0.000016
     2  C    0.000073  -0.000137  -0.000140  -0.000225
     3  C   -0.001571   0.000004   0.000054   0.000039
     4  H    0.000121   0.000011   0.000003   0.000001
     5  H   -0.000110  -0.000002  -0.000001  -0.000005
     6  H    0.000109   0.000001   0.000001   0.000004
     7  C   -0.000309   0.000008   0.000017   0.000029
     8  H   -0.000075  -0.000038  -0.000014  -0.000019
     9  H    0.000000   0.000003  -0.000001  -0.000010
    10  H   -0.000003   0.000004   0.000006   0.000013
    11  C   -0.000677  -0.000734  -0.000520  -0.000571
    12  O   -0.000303   0.000101   0.000223   0.000088
    13  N   -0.000338  -0.001295  -0.002112  -0.002180
    14  H    0.000116   0.000269   0.000315   0.000280
    15  H   -0.000032   0.000041   0.000281   0.000195
    16  Cu   0.002147  -0.004616  -0.001700   0.000044
    17  H   -0.000001  -0.000309   0.000016   0.000079
    18  H    0.000000   0.000100   0.000002  -0.000024
    19  H    0.000000   0.000177   0.000027   0.000027
    20  C    0.000001   0.001730   0.000404   0.000251
    21  C   -0.000002  -0.000850  -0.000074  -0.000532
    22  H   -0.000001  -0.000135   0.000022   0.000010
    23  C   -0.000002  -0.001432  -0.001324  -0.000767
    24  H    0.000001   0.000241   0.000229   0.000079
    25  O    0.000000  -0.000309  -0.000101  -0.000095
    26  C   -0.000041  -0.008950  -0.002989  -0.001906
    27  H    0.000000  -0.000060   0.000006  -0.000008
    28  N    0.000082   0.005533   0.001871   0.001670
    29  C    0.000069   0.011291   0.006114   0.004750
    30  O    0.000026  -0.000505  -0.000237  -0.000269
    31  H    0.000000   0.000205   0.000050   0.000033
    32  H    0.000000   0.000047  -0.000043  -0.000041
    33  Cl  -0.000047   0.001008   0.000147  -0.000383
    34  H    0.000100   0.000021  -0.000014   0.000030
    35  H    0.000816   0.000013  -0.000021   0.000015
    36  O   -0.001138   0.000006   0.000022   0.000008
    37  H    0.000242  -0.000007   0.000002  -0.000003
    38  H   -0.000007  -0.001973  -0.000478  -0.000266
    39  H    0.000002  -0.000478  -0.002842  -0.000085
    40  H   -0.000003  -0.000266  -0.000085  -0.003453
 Mulliken charges and spin densities:
               1          2
     1  C   -0.427201  -0.006455
     2  C    0.339850   0.002232
     3  C   -0.788635  -0.000907
     4  H    0.191112  -0.000088
     5  H    0.177252   0.000037
     6  H    0.184509  -0.000080
     7  C   -0.526940   0.000332
     8  H    0.140094  -0.000063
     9  H    0.165573   0.000029
    10  H    0.176339   0.000072
    11  C    0.196737   0.005376
    12  O   -0.198578   0.034164
    13  N    0.140558   0.079880
    14  H    0.224122  -0.003646
    15  H    0.355838  -0.003059
    16  Cu   0.017950   0.782722
    17  H    0.214003  -0.000091
    18  H    0.154600   0.000008
    19  H    0.172324   0.000101
    20  C   -0.748099   0.000584
    21  C    0.386246   0.002025
    22  H    0.173295  -0.000104
    23  C   -0.625968  -0.000471
    24  H    0.140328   0.000008
    25  O   -0.168039   0.000803
    26  C   -0.938489  -0.013122
    27  H    0.172612   0.000178
    28  N    0.056439   0.083783
    29  C    0.458163   0.007869
    30  O   -0.240782   0.032984
    31  H    0.379728   0.000052
    32  H    0.192533   0.000056
    33  Cl  -0.805787   0.000471
    34  H    0.175658  -0.000028
    35  H    0.325435   0.000969
    36  O   -0.129788  -0.000949
    37  H    0.354533   0.001146
    38  H    0.260012  -0.000927
    39  H    0.316572  -0.002714
    40  H    0.355891  -0.003178
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.101766  -0.005486
     2  C    0.515508   0.002204
     3  C   -0.235762  -0.001037
     7  C   -0.044933   0.000370
    11  C    0.196737   0.005376
    12  O   -0.198578   0.034164
    13  N    0.720518   0.073174
    16  Cu   0.017950   0.782722
    20  C   -0.248562   0.000872
    21  C    0.600249   0.001934
    23  C   -0.119812  -0.000510
    25  O    0.211689   0.000855
    26  C   -0.678477  -0.014049
    28  N    0.728902   0.077892
    29  C    0.458163   0.007869
    30  O   -0.240782   0.032984
    33  Cl  -0.805787   0.000471
    36  O    0.224745   0.000197
 APT charges:
               1
     1  C    0.195849
     2  C    0.166220
     3  C    0.037894
     4  H   -0.010878
     5  H    0.005171
     6  H   -0.024421
     7  C    0.053407
     8  H   -0.024812
     9  H   -0.015442
    10  H   -0.012013
    11  C    1.636066
    12  O   -1.203422
    13  N   -0.721726
    14  H    0.273966
    15  H    0.240102
    16  Cu   1.895702
    17  H   -0.055355
    18  H   -0.023042
    19  H    0.012140
    20  C    0.045496
    21  C    0.193553
    22  H   -0.004690
    23  C    0.021338
    24  H   -0.025854
    25  O   -0.957542
    26  C    0.222416
    27  H   -0.018969
    28  N   -0.715473
    29  C    1.587730
    30  O   -1.204137
    31  H    0.436190
    32  H   -0.005164
    33  Cl  -1.035891
    34  H    0.004130
    35  H   -0.004034
    36  O   -0.971532
    37  H    0.451725
    38  H    0.049268
    39  H    0.244365
    40  H    0.261670
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.191814
     2  C    0.170350
     3  C    0.007766
     7  C    0.001139
    11  C    1.636066
    12  O   -1.203422
    13  N   -0.207658
    16  Cu   1.895702
    20  C    0.015626
    21  C    0.138198
    23  C   -0.014370
    25  O   -0.521352
    26  C    0.271684
    28  N   -0.209438
    29  C    1.587730
    30  O   -1.204137
    33  Cl  -1.035891
    36  O   -0.519807
 Electronic spatial extent (au):  <R**2>=           7024.6159
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.0899    Y=             -1.0280    Z=            -14.1266  Tot=             14.2058
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -49.9345   YY=           -115.4451   ZZ=           -121.8671
   XY=              1.5322   XZ=             13.7390   YZ=             11.1158
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             45.8144   YY=            -19.6962   ZZ=            -26.1182
   XY=              1.5322   XZ=             13.7390   YZ=             11.1158
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -102.4047  YYY=             16.4777  ZZZ=            -77.1972  XYY=             24.6502
  XXY=             26.1495  XXZ=            -49.6543  XZZ=             -0.4095  YZZ=             27.5348
  YYZ=            -12.0096  XYZ=             25.8509
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5917.7111 YYYY=          -1110.3460 ZZZZ=           -979.5661 XXXY=            -99.9422
 XXXZ=            132.6787 YYYX=             77.4890 YYYZ=             58.5323 ZZZX=             78.5729
 ZZZY=             67.5387 XXYY=          -1205.7939 XXZZ=          -1216.0910 YYZZ=           -330.0686
 XXYZ=              9.4771 YYXZ=             68.4789 ZZXY=              0.9887
 N-N= 2.163747922487D+03 E-N=-1.120166304111D+04  KE= 2.900621745279D+03
  Exact polarizability: 248.837  -2.418 206.704   5.162   2.148 198.694
 Approx polarizability: 205.961  -2.274 186.608   6.560   0.833 180.516
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00245      -2.75790      -0.98409      -0.91994
     2  C(13)             -0.00010      -0.11000      -0.03925      -0.03669
     3  C(13)              0.00006       0.07117       0.02539       0.02374
     4  H(1)               0.00000      -0.00545      -0.00194      -0.00182
     5  H(1)               0.00002       0.08610       0.03072       0.02872
     6  H(1)               0.00001       0.05727       0.02044       0.01910
     7  C(13)              0.00016       0.17755       0.06335       0.05922
     8  H(1)               0.00003       0.14471       0.05164       0.04827
     9  H(1)              -0.00001      -0.02489      -0.00888      -0.00830
    10  H(1)               0.00003       0.13847       0.04941       0.04619
    11  C(13)             -0.00241      -2.71277      -0.96798      -0.90488
    12  O(17)              0.05410     -32.79430     -11.70182     -10.93900
    13  N(14)              0.07100      22.93989       8.18552       7.65192
    14  H(1)              -0.00150      -6.70355      -2.39199      -2.23606
    15  H(1)              -0.00140      -6.23959      -2.22644      -2.08130
    16  Cu(63)            -0.30585    -362.77356    -129.44662    -121.00823
    17  H(1)               0.00021       0.93268       0.33280       0.31111
    18  H(1)               0.00000       0.01522       0.00543       0.00508
    19  H(1)               0.00000      -0.01981      -0.00707      -0.00661
    20  C(13)              0.00066       0.74122       0.26449       0.24724
    21  C(13)              0.00128       1.44352       0.51508       0.48151
    22  H(1)               0.00000      -0.02044      -0.00729      -0.00682
    23  C(13)             -0.00004      -0.04344      -0.01550      -0.01449
    24  H(1)              -0.00001      -0.02864      -0.01022      -0.00955
    25  O(17)             -0.00015       0.08946       0.03192       0.02984
    26  C(13)             -0.00246      -2.76039      -0.98498      -0.92077
    27  H(1)               0.00005       0.20683       0.07380       0.06899
    28  N(14)              0.07323      23.66119       8.44290       7.89252
    29  C(13)             -0.00245      -2.75306      -0.98236      -0.91832
    30  O(17)              0.05206     -31.55598     -11.25996     -10.52594
    31  H(1)               0.00000       0.00851       0.00304       0.00284
    32  H(1)               0.00001       0.04528       0.01616       0.01511
    33  Cl(35)            -0.00362      -1.58641      -0.56607      -0.52917
    34  H(1)              -0.00002      -0.08883      -0.03170      -0.02963
    35  H(1)               0.00064       2.84904       1.01661       0.95034
    36  O(17)              0.00533      -3.23313      -1.15366      -1.07845
    37  H(1)               0.00043       1.92203       0.68583       0.64112
    38  H(1)              -0.00001      -0.04159      -0.01484      -0.01387
    39  H(1)              -0.00128      -5.73417      -2.04610      -1.91271
    40  H(1)              -0.00161      -7.18389      -2.56339      -2.39629
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010044     -0.003133     -0.006911
     2   Atom        0.004357     -0.002059     -0.002298
     3   Atom        0.002174     -0.001278     -0.000896
     4   Atom        0.002160     -0.001333     -0.000827
     5   Atom        0.001248     -0.000696     -0.000552
     6   Atom        0.001817     -0.000910     -0.000907
     7   Atom        0.001911     -0.000330     -0.001581
     8   Atom        0.000720      0.001020     -0.001740
     9   Atom        0.001400     -0.000428     -0.000972
    10   Atom        0.000838      0.000019     -0.000856
    11   Atom        0.010661      0.000710     -0.011371
    12   Atom        0.032716      0.049460     -0.082176
    13   Atom        0.050493     -0.037148     -0.013345
    14   Atom       -0.003718      0.013864     -0.010146
    15   Atom       -0.004821     -0.010926      0.015747
    16   Atom        1.948787      0.589107     -2.537894
    17   Atom        0.002364     -0.000587     -0.001778
    18   Atom        0.001186     -0.000525     -0.000661
    19   Atom        0.001606     -0.000824     -0.000782
    20   Atom        0.002228     -0.001167     -0.001061
    21   Atom        0.005532     -0.002348     -0.003184
    22   Atom        0.002217     -0.001099     -0.001118
    23   Atom        0.002367     -0.001463     -0.000904
    24   Atom        0.002044     -0.001862     -0.000182
    25   Atom        0.010071     -0.004843     -0.005228
    26   Atom        0.009816     -0.003730     -0.006086
    27   Atom        0.001144     -0.000525     -0.000619
    28   Atom        0.079218     -0.003938     -0.075279
    29   Atom        0.010487      0.000947     -0.011434
    30   Atom        0.045658     -0.003840     -0.041818
    31   Atom        0.001662     -0.000560     -0.001102
    32   Atom        0.001297     -0.000830     -0.000467
    33   Atom       -0.001928     -0.001849      0.003777
    34   Atom        0.003480     -0.001745     -0.001736
    35   Atom        0.004294     -0.002786     -0.001508
    36   Atom        0.006600     -0.000509     -0.006091
    37   Atom        0.002284     -0.000758     -0.001527
    38   Atom        0.003352     -0.001965     -0.001387
    39   Atom        0.000130     -0.008761      0.008631
    40   Atom       -0.004058      0.017816     -0.013758
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001402      0.002734      0.001596
     2   Atom        0.002398     -0.001337     -0.000187
     3   Atom        0.000432     -0.000933     -0.000092
     4   Atom       -0.000211     -0.001371      0.000116
     5   Atom        0.000501     -0.000748     -0.000169
     6   Atom        0.000105     -0.000210     -0.000002
     7   Atom        0.002103     -0.000115     -0.000039
     8   Atom        0.002624      0.000315      0.000332
     9   Atom        0.001215      0.000429      0.000213
    10   Atom        0.001286     -0.000290     -0.000233
    11   Atom       -0.004114      0.005640      0.005830
    12   Atom       -0.136938     -0.024022      0.015958
    13   Atom        0.084451      0.103066      0.062359
    14   Atom        0.010474      0.006192      0.004108
    15   Atom        0.005450      0.008247      0.005033
    16   Atom       -0.652082      0.790409      2.627891
    17   Atom       -0.002252     -0.000932      0.000787
    18   Atom       -0.000889      0.000669     -0.000313
    19   Atom       -0.000152      0.000540      0.000062
    20   Atom       -0.000877      0.000894     -0.000212
    21   Atom       -0.000363     -0.000732      0.000244
    22   Atom        0.000744     -0.000937     -0.000177
    23   Atom        0.000065     -0.001478     -0.000059
    24   Atom        0.000252     -0.002761     -0.000206
    25   Atom       -0.004098      0.011573     -0.000306
    26   Atom       -0.002363      0.003686      0.001533
    27   Atom       -0.000489      0.000005      0.000026
    28   Atom       -0.122870     -0.056053      0.040449
    29   Atom       -0.000375      0.007522      0.003139
    30   Atom        0.116648      0.074358      0.059135
    31   Atom        0.002188      0.002192      0.001640
    32   Atom       -0.000112     -0.000900      0.000041
    33   Atom        0.001679     -0.002553     -0.005365
    34   Atom        0.003767     -0.003487     -0.001732
    35   Atom       -0.000209      0.003184      0.000467
    36   Atom       -0.005238      0.003282      0.000924
    37   Atom       -0.001580      0.000547     -0.000097
    38   Atom       -0.004243      0.004221     -0.001987
    39   Atom       -0.008077     -0.012673      0.003832
    40   Atom       -0.008170     -0.003096      0.002276
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.075    -0.384    -0.359 -0.1668 -0.3495  0.9220
     1 C(13)  Bbb    -0.0026    -0.343    -0.123    -0.115  0.0261  0.9332  0.3585
              Bcc     0.0106     1.418     0.506     0.473  0.9857 -0.0838  0.1465
 
              Baa    -0.0030    -0.400    -0.143    -0.134 -0.3504  0.8152 -0.4612
     2 C(13)  Bbb    -0.0024    -0.322    -0.115    -0.107 -0.0021  0.4917  0.8708
              Bcc     0.0054     0.723     0.258     0.241  0.9366  0.3061 -0.1705
 
              Baa    -0.0013    -0.179    -0.064    -0.060 -0.1517  0.9816 -0.1161
     3 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052  0.2485  0.1515  0.9567
              Bcc     0.0025     0.334     0.119     0.111  0.9567  0.1163 -0.2669
 
              Baa    -0.0014    -0.740    -0.264    -0.247  0.2486 -0.6259  0.7392
     4 H(1)   Bbb    -0.0013    -0.705    -0.252    -0.235  0.2705  0.7777  0.5675
              Bcc     0.0027     1.445     0.516     0.482  0.9301 -0.0589 -0.3626
 
              Baa    -0.0008    -0.443    -0.158    -0.148  0.3959 -0.5877  0.7056
     5 H(1)   Bbb    -0.0008    -0.431    -0.154    -0.144  0.0384  0.7783  0.6267
              Bcc     0.0016     0.874     0.312     0.292  0.9175  0.2210 -0.3307
 
              Baa    -0.0009    -0.494    -0.176    -0.165  0.0852 -0.4745  0.8761
     6 H(1)   Bbb    -0.0009    -0.486    -0.173    -0.162  0.0028  0.8794  0.4761
              Bcc     0.0018     0.980     0.350     0.327  0.9964  0.0381 -0.0763
 
              Baa    -0.0016    -0.217    -0.077    -0.072  0.4054 -0.6439  0.6489
     7 C(13)  Bbb    -0.0016    -0.210    -0.075    -0.070 -0.3177  0.5663  0.7605
              Bcc     0.0032     0.426     0.152     0.142  0.8572  0.5145 -0.0250
 
              Baa    -0.0018    -0.950    -0.339    -0.317 -0.0871 -0.0365  0.9955
     8 H(1)   Bbb    -0.0018    -0.938    -0.335    -0.313  0.7242 -0.6886  0.0381
              Bcc     0.0035     1.887     0.673     0.630  0.6841  0.7242  0.0864
 
              Baa    -0.0010    -0.559    -0.199    -0.186 -0.1778  0.0109  0.9840
     9 H(1)   Bbb    -0.0010    -0.552    -0.197    -0.184 -0.4323  0.8974 -0.0881
              Bcc     0.0021     1.111     0.396     0.370  0.8840  0.4411  0.1548
 
              Baa    -0.0009    -0.498    -0.178    -0.166 -0.4290  0.7150  0.5520
    10 H(1)   Bbb    -0.0009    -0.478    -0.171    -0.160  0.4211 -0.3824  0.8225
              Bcc     0.0018     0.976     0.348     0.326  0.7991  0.5853 -0.1370
 
              Baa    -0.0155    -2.078    -0.742    -0.693 -0.2520 -0.3837  0.8884
    11 C(13)  Bbb     0.0028     0.375     0.134     0.125  0.1576  0.8895  0.4289
              Bcc     0.0127     1.704     0.608     0.568  0.9548 -0.2481  0.1636
 
              Baa    -0.0992     7.175     2.560     2.393  0.6892  0.5899  0.4207
    12 O(17)  Bbb    -0.0821     5.942     2.120     1.982 -0.2414 -0.3605  0.9010
              Bcc     0.1813   -13.117    -4.680    -4.375 -0.6832  0.7225  0.1061
 
              Baa    -0.0893    -3.445    -1.229    -1.149 -0.5616 -0.0757  0.8239
    13 N(14)  Bbb    -0.0884    -3.410    -1.217    -1.138 -0.4020  0.8953 -0.1917
              Bcc     0.1778     6.855     2.446     2.287  0.7232  0.4389  0.5333
 
              Baa    -0.0141    -7.524    -2.685    -2.510 -0.5816  0.0992  0.8074
    14 H(1)   Bbb    -0.0060    -3.201    -1.142    -1.068  0.6851 -0.4754  0.5519
              Bcc     0.0201    10.724     3.827     3.577  0.4386  0.8741  0.2085
 
              Baa    -0.0141    -7.534    -2.688    -2.513 -0.5005  0.8657 -0.0077
    15 H(1)   Bbb    -0.0059    -3.165    -1.129    -1.056  0.7924  0.4545 -0.4070
              Bcc     0.0201    10.699     3.818     3.569  0.3488  0.2098  0.9134
 
              Baa    -4.1981  -594.377  -212.089  -198.263 -0.1622 -0.4917  0.8555
    16 Cu(63) Bbb     1.9246   272.483    97.229    90.891  0.6655  0.5856  0.4627
              Bcc     2.2736   321.894   114.860   107.372  0.7286 -0.6444 -0.2323
 
              Baa    -0.0022    -1.167    -0.416    -0.389 -0.1049 -0.5537  0.8261
    17 H(1)   Bbb    -0.0016    -0.880    -0.314    -0.293  0.5061  0.6853  0.5236
              Bcc     0.0038     2.046     0.730     0.683  0.8560 -0.4730 -0.2084
 
              Baa    -0.0009    -0.491    -0.175    -0.164  0.1795  0.8266  0.5335
    18 H(1)   Bbb    -0.0009    -0.463    -0.165    -0.154 -0.4401 -0.4175  0.7950
              Bcc     0.0018     0.954     0.340     0.318  0.8798 -0.3774  0.2888
 
              Baa    -0.0010    -0.514    -0.183    -0.171 -0.2010 -0.5722  0.7951
    19 H(1)   Bbb    -0.0008    -0.409    -0.146    -0.136 -0.0772  0.8184  0.5694
              Bcc     0.0017     0.923     0.329     0.308  0.9765 -0.0531  0.2087
 
              Baa    -0.0014    -0.185    -0.066    -0.062  0.2490  0.9668 -0.0569
    20 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058 -0.2184  0.1133  0.9693
              Bcc     0.0027     0.358     0.128     0.119  0.9436 -0.2289  0.2393
 
              Baa    -0.0033    -0.442    -0.158    -0.147  0.0714 -0.2234  0.9721
    21 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104  0.0654  0.9735  0.2189
              Bcc     0.0056     0.753     0.269     0.251  0.9953 -0.0479 -0.0841
 
              Baa    -0.0014    -0.729    -0.260    -0.243  0.2790 -0.1492  0.9486
    22 H(1)   Bbb    -0.0013    -0.669    -0.239    -0.223 -0.1541  0.9681  0.1976
              Bcc     0.0026     1.398     0.499     0.466  0.9479  0.2013 -0.2471
 
              Baa    -0.0015    -0.201    -0.072    -0.067  0.2584  0.6602  0.7053
    23 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064 -0.2503  0.7509 -0.6111
              Bcc     0.0029     0.394     0.141     0.131  0.9331  0.0187 -0.3593
 
              Baa    -0.0021    -1.094    -0.390    -0.365  0.5439  0.1691  0.8220
    24 H(1)   Bbb    -0.0019    -1.001    -0.357    -0.334 -0.1405  0.9840 -0.1095
              Bcc     0.0039     2.095     0.748     0.699  0.8273  0.0559 -0.5589
 
              Baa    -0.0119     0.860     0.307     0.287 -0.4876 -0.2475  0.8372
    25 O(17)  Bbb    -0.0051     0.367     0.131     0.122  0.0295  0.9538  0.2991
              Bcc     0.0169    -1.226    -0.437    -0.409  0.8725 -0.1705  0.4578
 
              Baa    -0.0079    -1.062    -0.379    -0.354 -0.2389 -0.4504  0.8603
    26 C(13)  Bbb    -0.0030    -0.401    -0.143    -0.134  0.0277  0.8824  0.4696
              Bcc     0.0109     1.463     0.522     0.488  0.9706 -0.1360  0.1984
 
              Baa    -0.0007    -0.358    -0.128    -0.119  0.2331  0.8605 -0.4530
    27 H(1)   Bbb    -0.0006    -0.323    -0.115    -0.108  0.1193  0.4370  0.8915
              Bcc     0.0013     0.681     0.243     0.227  0.9651 -0.2618 -0.0008
 
              Baa    -0.0936    -3.610    -1.288    -1.204  0.1350 -0.2478  0.9594
    28 N(14)  Bbb    -0.0921    -3.550    -1.267    -1.184  0.6041  0.7880  0.1185
              Bcc     0.1857     7.161     2.555     2.389  0.7854 -0.5636 -0.2561
 
              Baa    -0.0144    -1.932    -0.689    -0.644 -0.2863 -0.1987  0.9373
    29 C(13)  Bbb     0.0015     0.208     0.074     0.069 -0.1063  0.9788  0.1750
              Bcc     0.0128     1.724     0.615     0.575  0.9522  0.0495  0.3014
 
              Baa    -0.0984     7.118     2.540     2.374 -0.6428  0.7646  0.0457
    30 O(17)  Bbb    -0.0823     5.958     2.126     1.987 -0.2738 -0.2851  0.9186
              Bcc     0.1807   -13.076    -4.666    -4.362  0.7154  0.5780  0.3926
 
              Baa    -0.0025    -1.356    -0.484    -0.452 -0.1799 -0.5020  0.8460
    31 H(1)   Bbb    -0.0018    -0.974    -0.348    -0.325 -0.6330  0.7173  0.2911
              Bcc     0.0044     2.330     0.831     0.777  0.7530  0.4831  0.4468
 
              Baa    -0.0008    -0.452    -0.161    -0.151  0.3640  0.4586  0.8106
    32 H(1)   Bbb    -0.0008    -0.444    -0.159    -0.148 -0.1389  0.8874 -0.4396
              Bcc     0.0017     0.897     0.320     0.299  0.9210 -0.0474 -0.3867
 
              Baa    -0.0051    -0.267    -0.095    -0.089 -0.0481  0.8609  0.5065
    33 Cl(35) Bbb    -0.0029    -0.150    -0.053    -0.050  0.9543 -0.1101  0.2778
              Bcc     0.0080     0.417     0.149     0.139 -0.2950 -0.4967  0.8163
 
              Baa    -0.0037    -1.993    -0.711    -0.665 -0.5348  0.8137 -0.2277
    34 H(1)   Bbb    -0.0034    -1.825    -0.651    -0.609  0.2302  0.3997  0.8873
              Bcc     0.0072     3.818     1.363     1.274  0.8130  0.4221 -0.4011
 
              Baa    -0.0034    -1.796    -0.641    -0.599 -0.3031 -0.6618  0.6857
    35 H(1)   Bbb    -0.0023    -1.245    -0.444    -0.415 -0.2672  0.7497  0.6054
              Bcc     0.0057     3.042     1.085     1.015  0.9147 -0.0003  0.4041
 
              Baa    -0.0077     0.557     0.199     0.186 -0.3302 -0.3530  0.8754
    36 O(17)  Bbb    -0.0021     0.150     0.053     0.050  0.3269  0.8273  0.4568
              Bcc     0.0098    -0.707    -0.252    -0.236  0.8855 -0.4370  0.1578
 
              Baa    -0.0017    -0.885    -0.316    -0.295 -0.2807 -0.3979  0.8735
    37 H(1)   Bbb    -0.0014    -0.727    -0.259    -0.242  0.2897  0.8325  0.4723
              Bcc     0.0030     1.612     0.575     0.538  0.9150 -0.3856  0.1184
 
              Baa    -0.0044    -2.357    -0.841    -0.786  0.5823  0.7469 -0.3212
    38 H(1)   Bbb    -0.0036    -1.916    -0.684    -0.639 -0.1955  0.5121  0.8364
              Bcc     0.0080     4.273     1.525     1.425  0.7891 -0.4242  0.4442
 
              Baa    -0.0142    -7.594    -2.710    -2.533  0.6154  0.7586  0.2140
    39 H(1)   Bbb    -0.0057    -3.041    -1.085    -1.014  0.5174 -0.5936  0.6163
              Bcc     0.0199    10.635     3.795     3.547 -0.5946  0.2686  0.7579
 
              Baa    -0.0147    -7.823    -2.792    -2.610  0.2831  0.0040  0.9591
    40 H(1)   Bbb    -0.0062    -3.284    -1.172    -1.095  0.9038  0.3335 -0.2682
              Bcc     0.0208    11.107     3.963     3.705 -0.3209  0.9427  0.0908
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 19 17:59:54 2021, MaxMem=  4294967296 cpu:        28.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Mon Jul 19 18:00:13 2021, MaxMem=  4294967296 cpu:       300.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 19 18:00:13 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 19 18:10:02 2021, MaxMem=  4294967296 cpu:      9408.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.28803372D-01-4.04450316D-01-5.55782716D+00
 Polarizability= 2.48837302D+02-2.41827293D+00 2.06704311D+02
                 5.16170072D+00 2.14808418D+00 1.98693981D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002320263   -0.000563096    0.001155047
      2        6           0.000102531    0.000760211    0.000586996
      3        6           0.000048493   -0.000494497   -0.000132883
      4        1           0.000033120    0.000033723   -0.000066214
      5        1          -0.000171386   -0.000035470   -0.000091400
      6        1           0.000102397    0.000336998    0.000158837
      7        6           0.000208008   -0.000318356    0.000273966
      8        1           0.000143879    0.000425759   -0.000557154
      9        1          -0.000297073    0.000070009   -0.000063845
     10        1          -0.000273249   -0.000087657   -0.000077124
     11        6           0.002253890   -0.001496815   -0.000323103
     12        8          -0.003556072    0.000420929   -0.002045019
     13        7          -0.004777595   -0.001785301    0.000198764
     14        1           0.003113530   -0.004077329   -0.000517176
     15        1           0.001409401    0.002724610   -0.002190192
     16       29           0.001165604    0.006273683    0.010022474
     17        1          -0.000162768    0.000084410    0.000036600
     18        1          -0.000062125   -0.000032140   -0.000035171
     19        1           0.000002195    0.000014554   -0.000063190
     20        6           0.000195108    0.000126717    0.000338545
     21        6          -0.000101426   -0.000039253   -0.000678342
     22        1          -0.000019961    0.000021013   -0.000009305
     23        6           0.000170632   -0.000142077   -0.000030336
     24        1           0.000069292   -0.000000821   -0.000155100
     25        8           0.001754589    0.000839498   -0.001276767
     26        6          -0.001453031    0.000790016    0.001984704
     27        1           0.000173531   -0.000057908   -0.000056412
     28        7           0.004281053    0.000568614   -0.001207024
     29        6          -0.002360573    0.000323556    0.000564443
     30        8           0.002860757   -0.001171433   -0.002717829
     31        1          -0.000109219   -0.000153904    0.000350667
     32        1           0.000094126    0.000043463    0.000043909
     33       17          -0.000530912   -0.002227761   -0.003008958
     34        1          -0.000223004    0.000000019   -0.000006672
     35        1          -0.000754271    0.000145469   -0.000349736
     36        8          -0.001481560    0.001835357   -0.000027617
     37        1           0.000248372   -0.000194129   -0.000086159
     38        1           0.000315538   -0.000286337   -0.000102457
     39        1          -0.000148746    0.000496398   -0.001092652
     40        1          -0.004583336   -0.003170722    0.001252889
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010022474 RMS     0.001714915
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 19 18:10:03 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004478568 RMS     0.000820917
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .82092D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00154  -0.00006   0.00101   0.00164   0.00190
     Eigenvalues ---    0.00196   0.00287   0.00292   0.00445   0.00502
     Eigenvalues ---    0.00650   0.00762   0.01276   0.01329   0.01715
     Eigenvalues ---    0.01801   0.01950   0.02676   0.02833   0.03106
     Eigenvalues ---    0.03370   0.03506   0.03581   0.03813   0.03900
     Eigenvalues ---    0.03943   0.04050   0.04379   0.04424   0.04554
     Eigenvalues ---    0.04579   0.04609   0.04728   0.04748   0.04775
     Eigenvalues ---    0.04786   0.04859   0.04914   0.04962   0.04975
     Eigenvalues ---    0.04996   0.05065   0.05200   0.05361   0.05441
     Eigenvalues ---    0.05773   0.05817   0.06449   0.06825   0.07713
     Eigenvalues ---    0.07906   0.09268   0.12306   0.12657   0.12714
     Eigenvalues ---    0.12876   0.13049   0.13099   0.13260   0.13624
     Eigenvalues ---    0.14403   0.14562   0.15166   0.15466   0.15659
     Eigenvalues ---    0.15751   0.16076   0.16934   0.17605   0.18030
     Eigenvalues ---    0.18944   0.19335   0.19550   0.20465   0.21187
     Eigenvalues ---    0.22704   0.23816   0.24535   0.27555   0.27658
     Eigenvalues ---    0.30227   0.30527   0.31379   0.31770   0.31840
     Eigenvalues ---    0.32056   0.33830   0.34311   0.34809   0.34934
     Eigenvalues ---    0.35036   0.35074   0.35202   0.35317   0.35367
     Eigenvalues ---    0.35422   0.35583   0.35590   0.35942   0.36139
     Eigenvalues ---    0.36229   0.36257   0.36418   0.37267   0.46101
     Eigenvalues ---    0.46776   0.47149   0.47391   0.49473   0.49927
     Eigenvalues ---    0.54886   0.55908   0.81274   0.82489
 Eigenvalue     1 is  -1.54D-03 should be greater than     0.000000 Eigenvector:
                          D4        D7        D1        D6        D10
   1                    0.22824   0.21420   0.20912   0.19947   0.19023
                          D5        D9        D14       D3        D43
   1                    0.18893   0.18543   0.18051   0.18035  -0.17732
 Eigenvalue     2 is  -6.22D-05 should be greater than     0.000000 Eigenvector:
                          D66       D67       D65       D52       D51
   1                    0.24404   0.24383   0.22668   0.21831   0.20422
                          D50       D16       D22       D17       D23
   1                    0.18554  -0.18297  -0.17440  -0.17160  -0.16303
 RFO step:  Lambda=-4.71123752D-03 EMin=-1.54347715D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.666
 Iteration  1 RMS(Cart)=  0.13609751 RMS(Int)=  0.00404428
 Iteration  2 RMS(Cart)=  0.00872253 RMS(Int)=  0.00059562
 Iteration  3 RMS(Cart)=  0.00002110 RMS(Int)=  0.00059554
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00059554
 ITry= 1 IFail=0 DXMaxC= 6.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92638   0.00033   0.00000  -0.00063  -0.00063   2.92575
    R2        2.86576  -0.00087   0.00000   0.00323   0.00317   2.86893
    R3        2.77909   0.00078   0.00000   0.00346   0.00350   2.78259
    R4        2.05388  -0.00021   0.00000   0.00056   0.00056   2.05444
    R5        2.88113  -0.00002   0.00000  -0.00026  -0.00026   2.88088
    R6        2.88466   0.00029   0.00000   0.00186   0.00186   2.88652
    R7        2.05329   0.00014   0.00000   0.00128   0.00128   2.05457
    R8        2.04929  -0.00009   0.00000  -0.00149  -0.00149   2.04780
    R9        2.04898  -0.00014   0.00000  -0.00048  -0.00048   2.04850
   R10        2.05649  -0.00018   0.00000   0.00219   0.00219   2.05868
   R11        2.04973   0.00036   0.00000   0.00017   0.00017   2.04991
   R12        2.05395  -0.00017   0.00000  -0.00031  -0.00031   2.05364
   R13        2.04989  -0.00023   0.00000  -0.00053  -0.00053   2.04935
   R14        2.29473   0.00072   0.00000  -0.00060  -0.00079   2.29394
   R15        2.45950  -0.00201   0.00000  -0.00135  -0.00135   2.45814
   R16        3.81963  -0.00233   0.00000  -0.01548  -0.01558   3.80405
   R17        1.91088  -0.00406   0.00000  -0.00629  -0.00629   1.90459
   R18        1.90603   0.00059   0.00000   0.00072   0.00072   1.90675
   R19        3.86689   0.00159   0.00000   0.01332   0.01356   3.88044
   R20        3.84286   0.00077   0.00000   0.01813   0.01822   3.86108
   R21        3.84615  -0.00225   0.00000  -0.00133  -0.00114   3.84501
   R22        4.87009  -0.00375   0.00000  -0.18346  -0.18346   4.68663
   R23        2.05572   0.00001   0.00000  -0.00002  -0.00002   2.05569
   R24        2.05251  -0.00006   0.00000  -0.00022  -0.00022   2.05229
   R25        2.04728  -0.00006   0.00000  -0.00020  -0.00020   2.04708
   R26        2.88157  -0.00012   0.00000  -0.00006  -0.00006   2.88151
   R27        2.05101  -0.00011   0.00000  -0.00008  -0.00008   2.05093
   R28        2.88320   0.00009   0.00000  -0.00049  -0.00049   2.88271
   R29        2.91352  -0.00001   0.00000  -0.00050  -0.00050   2.91302
   R30        2.05255   0.00000   0.00000  -0.00029  -0.00029   2.05226
   R31        2.05371   0.00014   0.00000  -0.00015  -0.00015   2.05357
   R32        2.04981  -0.00010   0.00000  -0.00014  -0.00014   2.04967
   R33        2.45396  -0.00198   0.00000  -0.00191  -0.00191   2.45205
   R34        1.81651   0.00030   0.00000   0.00037   0.00037   1.81688
   R35        2.78186   0.00055   0.00000   0.00519   0.00483   2.78669
   R36        2.85862  -0.00107   0.00000  -0.00113  -0.00127   2.85735
   R37        2.05399  -0.00027   0.00000   0.00021   0.00021   2.05420
   R38        1.90674   0.00081   0.00000   0.00125   0.00125   1.90799
   R39        1.91389  -0.00448   0.00000  -0.00486  -0.00486   1.90903
   R40        2.29730   0.00091   0.00000  -0.00008   0.00002   2.29732
   R41        1.80889   0.00021   0.00000  -0.00066  -0.00066   1.80823
    A1        1.95931   0.00092   0.00000   0.01037   0.01040   1.96971
    A2        1.93560  -0.00081   0.00000  -0.00043   0.00049   1.93609
    A3        1.89748   0.00036   0.00000  -0.00143  -0.00165   1.89583
    A4        1.85756  -0.00021   0.00000  -0.00185  -0.00274   1.85481
    A5        1.88522  -0.00021   0.00000  -0.00019   0.00017   1.88539
    A6        1.92810  -0.00005   0.00000  -0.00665  -0.00695   1.92115
    A7        1.98119   0.00026   0.00000  -0.01013  -0.01014   1.97105
    A8        1.91245  -0.00022   0.00000   0.00575   0.00562   1.91808
    A9        1.85625  -0.00013   0.00000   0.00693   0.00695   1.86320
   A10        1.91788  -0.00005   0.00000  -0.01177  -0.01178   1.90609
   A11        1.88862   0.00001   0.00000   0.01105   0.01108   1.89969
   A12        1.90525   0.00013   0.00000  -0.00086  -0.00086   1.90440
   A13        1.97015   0.00006   0.00000   0.00597   0.00597   1.97612
   A14        1.90248  -0.00029   0.00000   0.00263   0.00261   1.90509
   A15        1.95010   0.00022   0.00000  -0.01178  -0.01177   1.93833
   A16        1.86991   0.00007   0.00000  -0.00197  -0.00199   1.86792
   A17        1.89952  -0.00001   0.00000   0.00655   0.00656   1.90608
   A18        1.86719  -0.00007   0.00000  -0.00142  -0.00143   1.86576
   A19        1.97377   0.00084   0.00000   0.00976   0.00976   1.98353
   A20        1.93253  -0.00007   0.00000   0.00014   0.00013   1.93266
   A21        1.91071  -0.00013   0.00000  -0.00414  -0.00414   1.90657
   A22        1.88754  -0.00047   0.00000  -0.00143  -0.00145   1.88608
   A23        1.87104  -0.00033   0.00000  -0.00529  -0.00528   1.86576
   A24        1.88529   0.00011   0.00000   0.00050   0.00049   1.88578
   A25        2.12291  -0.00049   0.00000  -0.00264  -0.00436   2.11855
   A26        2.09190   0.00030   0.00000   0.00744   0.00828   2.10019
   A27        2.06837   0.00019   0.00000  -0.00479  -0.00394   2.06443
   A28        2.00248   0.00123   0.00000   0.02168   0.01939   2.02187
   A29        1.95594  -0.00154   0.00000  -0.02409  -0.02430   1.93164
   A30        1.92262  -0.00020   0.00000  -0.00060  -0.00139   1.92124
   A31        1.93923  -0.00039   0.00000   0.00307   0.00258   1.94181
   A32        1.87516  -0.00100   0.00000  -0.01891  -0.01875   1.85640
   A33        1.91178   0.00152   0.00000   0.02256   0.02304   1.93483
   A34        1.85533   0.00178   0.00000   0.01965   0.01984   1.87517
   A35        1.41256  -0.00044   0.00000  -0.01268  -0.01354   1.39902
   A36        1.68133  -0.00209   0.00000  -0.04927  -0.04934   1.63199
   A37        1.69397   0.00085   0.00000  -0.00719  -0.00714   1.68683
   A38        1.75054   0.00221   0.00000   0.03554   0.03443   1.78497
   A39        1.72975   0.00097   0.00000   0.08264   0.08211   1.81186
   A40        1.40658  -0.00020   0.00000  -0.00472  -0.00491   1.40168
   A41        1.61459   0.00030   0.00000   0.02255   0.02087   1.63547
   A42        1.60068   0.00073   0.00000   0.08067   0.08015   1.68083
   A43        1.89109   0.00000   0.00000   0.00026   0.00026   1.89135
   A44        1.94072   0.00010   0.00000   0.00073   0.00073   1.94145
   A45        1.88253   0.00005   0.00000   0.00006   0.00007   1.88260
   A46        1.95323   0.00002   0.00000   0.00010   0.00010   1.95333
   A47        1.88522   0.00008   0.00000  -0.00003  -0.00003   1.88519
   A48        1.90888  -0.00025   0.00000  -0.00113  -0.00113   1.90775
   A49        1.86785  -0.00011   0.00000  -0.00061  -0.00061   1.86724
   A50        1.88586  -0.00006   0.00000  -0.00054  -0.00054   1.88532
   A51        1.81022   0.00019   0.00000   0.00014   0.00014   1.81036
   A52        1.94860   0.00037   0.00000   0.00074   0.00074   1.94933
   A53        1.97052  -0.00016   0.00000   0.00093   0.00093   1.97145
   A54        1.97044  -0.00024   0.00000  -0.00079  -0.00079   1.96965
   A55        1.94283   0.00000   0.00000   0.00061   0.00061   1.94344
   A56        1.96792   0.00004   0.00000  -0.00044  -0.00044   1.96748
   A57        1.91543  -0.00007   0.00000  -0.00031  -0.00032   1.91512
   A58        1.88595   0.00002   0.00000   0.00046   0.00046   1.88641
   A59        1.87866   0.00003   0.00000   0.00037   0.00037   1.87903
   A60        1.86946  -0.00002   0.00000  -0.00069  -0.00069   1.86877
   A61        1.92805   0.00042   0.00000   0.00109   0.00109   1.92913
   A62        1.97246  -0.00016   0.00000  -0.00357  -0.00348   1.96898
   A63        2.02554  -0.00003   0.00000   0.00353   0.00370   2.02924
   A64        1.89690   0.00015   0.00000  -0.00009  -0.00015   1.89675
   A65        1.86796  -0.00033   0.00000  -0.00062  -0.00088   1.86709
   A66        1.86963   0.00009   0.00000   0.00020   0.00026   1.86989
   A67        1.81966   0.00033   0.00000   0.00068   0.00068   1.82033
   A68        1.93237  -0.00022   0.00000  -0.00185  -0.00147   1.93090
   A69        1.91501   0.00041   0.00000   0.00796   0.00770   1.92270
   A70        1.89534   0.00171   0.00000   0.02256   0.02244   1.91778
   A71        1.92335  -0.00006   0.00000  -0.00730  -0.00764   1.91572
   A72        1.93315  -0.00148   0.00000  -0.01799  -0.01759   1.91557
   A73        1.86316  -0.00033   0.00000  -0.00283  -0.00325   1.85991
   A74        2.01755  -0.00023   0.00000   0.00300   0.00298   2.02053
   A75        2.13064   0.00036   0.00000   0.00107   0.00108   2.13172
   A76        2.13426  -0.00012   0.00000  -0.00409  -0.00409   2.13017
   A77        1.98113   0.00054   0.00000   0.01090   0.01085   1.99198
   A78        1.97501   0.00042   0.00000   0.00791   0.00791   1.98292
   A79        3.16311   0.00177   0.00000   0.02286   0.02089   3.18400
   A80        3.09389  -0.00253   0.00000  -0.06195  -0.06288   3.03101
   A81        2.96673  -0.00155   0.00000  -0.02438  -0.02546   2.94127
   A82        3.32788   0.00139   0.00000   0.15849   0.15753   3.48541
    D1        0.83487   0.00029   0.00000   0.08896   0.08923   0.92411
    D2        2.98616   0.00024   0.00000   0.07077   0.07102   3.05718
    D3       -1.23983   0.00021   0.00000   0.07661   0.07689  -1.16294
    D4        2.91029   0.00008   0.00000   0.09319   0.09302   3.00331
    D5       -1.22161   0.00004   0.00000   0.07501   0.07481  -1.14681
    D6        0.83558   0.00001   0.00000   0.08084   0.08068   0.91626
    D7       -1.24975  -0.00026   0.00000   0.08371   0.08363  -1.16613
    D8        0.90153  -0.00031   0.00000   0.06553   0.06541   0.96694
    D9        2.95873  -0.00033   0.00000   0.07136   0.07128   3.03001
   D10        1.72463  -0.00049   0.00000   0.08599   0.08540   1.81002
   D11       -1.41534  -0.00051   0.00000   0.07757   0.07748  -1.33786
   D12       -0.39608   0.00009   0.00000   0.08156   0.08038  -0.31571
   D13        2.74714   0.00008   0.00000   0.07314   0.07246   2.81960
   D14       -2.46678   0.00037   0.00000   0.09041   0.08985  -2.37693
   D15        0.67644   0.00036   0.00000   0.08200   0.08194   0.75838
   D16        0.41756   0.00089   0.00000   0.00659   0.00630   0.42385
   D17        2.50422  -0.00151   0.00000  -0.03336  -0.03320   2.47102
   D18       -1.72762   0.00032   0.00000  -0.00756  -0.00785  -1.73547
   D19        2.55331   0.00141   0.00000   0.01783   0.01756   2.57087
   D20       -1.64321  -0.00100   0.00000  -0.02211  -0.02193  -1.66515
   D21        0.40813   0.00083   0.00000   0.00369   0.00341   0.41154
   D22       -1.68754   0.00101   0.00000   0.01309   0.01264  -1.67490
   D23        0.39912  -0.00139   0.00000  -0.02686  -0.02686   0.37226
   D24        2.45047   0.00044   0.00000  -0.00106  -0.00151   2.44895
   D25       -1.12166  -0.00006   0.00000  -0.01630  -0.01625  -1.13791
   D26        3.08593   0.00001   0.00000  -0.01934  -0.01929   3.06664
   D27        1.02605   0.00014   0.00000  -0.01217  -0.01213   1.01391
   D28        3.01321   0.00007   0.00000  -0.00766  -0.00771   3.00550
   D29        0.93762   0.00014   0.00000  -0.01070  -0.01076   0.92686
   D30       -1.12226   0.00028   0.00000  -0.00353  -0.00360  -1.12586
   D31        0.93437  -0.00006   0.00000  -0.00641  -0.00639   0.92798
   D32       -1.14122   0.00001   0.00000  -0.00945  -0.00944  -1.15066
   D33        3.08208   0.00014   0.00000  -0.00228  -0.00228   3.07980
   D34        0.99003  -0.00017   0.00000   0.02761   0.02762   1.01765
   D35       -1.13152  -0.00011   0.00000   0.02247   0.02247  -1.10905
   D36        3.07494  -0.00012   0.00000   0.02438   0.02438   3.09932
   D37       -3.10495  -0.00002   0.00000   0.01059   0.01059  -3.09437
   D38        1.05669   0.00004   0.00000   0.00545   0.00543   1.06212
   D39       -1.02004   0.00002   0.00000   0.00736   0.00734  -1.01270
   D40       -1.03634   0.00004   0.00000   0.01655   0.01657  -1.01977
   D41        3.12530   0.00010   0.00000   0.01141   0.01142   3.13672
   D42        1.04857   0.00008   0.00000   0.01332   0.01333   1.06190
   D43        0.16920  -0.00093   0.00000  -0.12184  -0.12189   0.04730
   D44       -2.97400  -0.00092   0.00000  -0.11352  -0.11413  -3.08813
   D45       -0.03726  -0.00006   0.00000   0.04965   0.04941   0.01215
   D46        3.10591  -0.00007   0.00000   0.04149   0.04174  -3.13554
   D47        0.07154   0.00114   0.00000   0.09072   0.09097   0.16251
   D48        3.02685  -0.00025   0.00000  -0.06777  -0.06656   2.96029
   D49       -1.64149   0.00032   0.00000   0.00688   0.00757  -1.63392
   D50       -2.92541  -0.00042   0.00000  -0.08347  -0.08213  -3.00753
   D51        1.27640   0.00016   0.00000  -0.06567  -0.06494   1.21146
   D52       -0.74692  -0.00098   0.00000  -0.09081  -0.09158  -0.83850
   D53       -0.28476  -0.00100   0.00000  -0.04485  -0.04447  -0.32923
   D54        3.03170   0.00055   0.00000  -0.02047  -0.01901   3.01268
   D55        1.38663  -0.00033   0.00000  -0.06596  -0.06663   1.32000
   D56       -2.45516   0.00016   0.00000  -0.03225  -0.03158  -2.48674
   D57        0.86130   0.00171   0.00000  -0.00786  -0.00613   0.85517
   D58       -0.78377   0.00083   0.00000  -0.05335  -0.05375  -0.83751
   D59        1.80709  -0.00037   0.00000  -0.03181  -0.03227   1.77482
   D60       -1.15964   0.00118   0.00000  -0.00743  -0.00681  -1.16646
   D61       -2.80471   0.00030   0.00000  -0.05292  -0.05443  -2.85914
   D62        2.79288  -0.00006   0.00000   0.03284   0.03490   2.82778
   D63        0.56252   0.00077   0.00000  -0.00974  -0.01245   0.55007
   D64       -1.44597  -0.00011   0.00000   0.00336   0.00576  -1.44021
   D65       -2.95317  -0.00127   0.00000  -0.17053  -0.17164  -3.12480
   D66        1.20327  -0.00133   0.00000  -0.16548  -0.16621   1.03706
   D67       -0.82719  -0.00213   0.00000  -0.17928  -0.17975  -1.00694
   D68        0.38130   0.00062   0.00000  -0.00136  -0.00185   0.37944
   D69       -1.74545   0.00056   0.00000   0.00369   0.00357  -1.74188
   D70        2.50727  -0.00024   0.00000  -0.01010  -0.00997   2.49730
   D71       -1.21256  -0.00006   0.00000  -0.07929  -0.07955  -1.29210
   D72        2.94388  -0.00012   0.00000  -0.07424  -0.07413   2.86976
   D73        0.91342  -0.00092   0.00000  -0.08804  -0.08766   0.82576
   D74        3.02507   0.00028   0.00000   0.02506   0.02063   3.04570
   D75       -0.28332  -0.00075   0.00000   0.01567   0.01652  -0.26679
   D76        1.32694  -0.00057   0.00000   0.02514   0.02418   1.35112
   D77       -1.07373   0.00004   0.00000  -0.00252  -0.00252  -1.07625
   D78       -3.13397  -0.00003   0.00000  -0.00191  -0.00191  -3.13588
   D79        0.90700   0.00012   0.00000  -0.00224  -0.00224   0.90476
   D80        3.09186  -0.00005   0.00000  -0.00345  -0.00345   3.08841
   D81        1.03161  -0.00011   0.00000  -0.00283  -0.00283   1.02878
   D82       -1.21060   0.00003   0.00000  -0.00316  -0.00316  -1.21376
   D83        1.00348   0.00000   0.00000  -0.00271  -0.00271   1.00077
   D84       -1.05676  -0.00006   0.00000  -0.00210  -0.00210  -1.05887
   D85        2.98421   0.00008   0.00000  -0.00243  -0.00243   2.98178
   D86       -3.08858   0.00002   0.00000   0.00210   0.00210  -3.08648
   D87        1.07173  -0.00003   0.00000   0.00137   0.00137   1.07310
   D88       -1.01065   0.00001   0.00000   0.00274   0.00274  -1.00791
   D89       -1.03916   0.00007   0.00000   0.00145   0.00145  -1.03771
   D90        3.12115   0.00001   0.00000   0.00072   0.00072   3.12187
   D91        1.03877   0.00005   0.00000   0.00209   0.00209   1.04086
   D92        1.20309  -0.00004   0.00000   0.00269   0.00269   1.20579
   D93       -0.91978  -0.00009   0.00000   0.00196   0.00196  -0.91782
   D94       -3.00217  -0.00005   0.00000   0.00333   0.00333  -2.99883
   D95       -0.75371  -0.00032   0.00000  -0.01161  -0.01169  -0.76539
   D96       -2.92105   0.00031   0.00000  -0.01059  -0.01052  -2.93157
   D97        1.31923  -0.00021   0.00000  -0.01362  -0.01361   1.30562
   D98       -2.76922  -0.00022   0.00000  -0.01141  -0.01149  -2.78071
   D99        1.34662   0.00041   0.00000  -0.01039  -0.01032   1.33630
   D100      -0.69628  -0.00011   0.00000  -0.01342  -0.01341  -0.70969
   D101       1.28314  -0.00040   0.00000  -0.01255  -0.01263   1.27051
   D102      -0.88420   0.00023   0.00000  -0.01153  -0.01146  -0.89566
   D103      -2.92710  -0.00028   0.00000  -0.01456  -0.01455  -2.94165
   D104      -3.09089   0.00004   0.00000  -0.00350  -0.00334  -3.09423
   D105       0.01062   0.00020   0.00000  -0.00410  -0.00426   0.00636
   D106      -2.65699   0.00003   0.00000  -0.01327  -0.01305  -2.67004
   D107      -0.53515   0.00036   0.00000  -0.00937  -0.00945  -0.54460
   D108       1.52257  -0.00099   0.00000  -0.02852  -0.02860   1.49397
   D109      -0.40572  -0.00039   0.00000  -0.01176  -0.01146  -0.41718
   D110       1.71612  -0.00006   0.00000  -0.00785  -0.00786   1.70826
   D111      -2.50934  -0.00142   0.00000  -0.02700  -0.02701  -2.53635
   D112       1.53750  -0.00012   0.00000  -0.01118  -0.01097   1.52654
   D113      -2.62384   0.00021   0.00000  -0.00727  -0.00737  -2.63121
   D114      -0.56612  -0.00114   0.00000  -0.02642  -0.02651  -0.59263
   D115      -0.76400  -0.00041   0.00000   0.02613   0.02600  -0.73800
   D116       2.41776  -0.00058   0.00000   0.02659   0.02679   2.44455
   D117      -2.98438   0.00011   0.00000   0.02878   0.02864  -2.95573
   D118       0.19739  -0.00006   0.00000   0.02925   0.02943   0.22682
   D119       1.32139   0.00000   0.00000   0.02851   0.02840   1.34979
   D120      -1.78003  -0.00018   0.00000   0.02897   0.02919  -1.75084
   D121      -2.97807   0.00052   0.00000  -0.02879  -0.02929  -3.00736
   D122       0.12077   0.00069   0.00000  -0.02925  -0.03010   0.09067
         Item               Value     Threshold  Converged?
 Maximum Force            0.004479     0.000450     NO 
 RMS     Force            0.000821     0.000300     NO 
 Maximum Displacement     0.667501     0.001800     NO 
 RMS     Displacement     0.137085     0.001200     NO 
 Predicted change in Energy=-2.851905D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 19 18:10:03 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.846900   -0.320325   -0.675226
      2          6           0        3.653587    0.829987   -0.024781
      3          6           0        4.911124    0.344858    0.687491
      4          1           0        4.701092   -0.285595    1.543477
      5          1           0        5.465877    1.201539    1.052793
      6          1           0        5.568134   -0.188924    0.001767
      7          6           0        4.041855    1.857565   -1.086162
      8          1           0        3.192870    2.286459   -1.607686
      9          1           0        4.703483    1.415162   -1.826117
     10          1           0        4.568660    2.678755   -0.612664
     11          6           0        2.525925   -1.439703    0.298844
     12          8           0        1.416038   -1.565188    0.774194
     13          7           0        1.554049    0.166525   -1.184859
     14          1           0        1.596913    1.154864   -1.377572
     15          1           0        1.334764   -0.284572   -2.060371
     16         29           0        0.030211   -0.257618    0.124587
     17          1           0       -3.881769    1.549809   -1.347606
     18          1           0       -5.090562    1.890709    0.780684
     19          1           0       -5.557219    0.194724    0.793866
     20          6           0       -5.275640    1.022759    0.154697
     21          6           0       -4.059638    0.691359   -0.703565
     22          1           0       -4.550557   -1.401928   -1.003433
     23          6           0       -4.311319   -0.521978   -1.593234
     24          1           0       -3.461616   -0.761443   -2.226936
     25          8           0       -3.637333   -1.128111    1.533807
     26          6           0       -2.759419    0.573359    0.116030
     27          1           0       -6.118434    1.250815   -0.489955
     28          7           0       -1.547398    0.739131   -0.707456
     29          6           0       -2.582508   -0.700948    0.910464
     30          8           0       -1.508664   -1.264487    0.995240
     31          1           0       -3.430692   -1.914971    2.046189
     32          1           0       -5.152772   -0.326769   -2.249200
     33         17           0        0.330201    1.404559    1.940585
     34          1           0        2.997165    1.300578    0.703046
     35          1           0        3.434338   -0.739897   -1.488123
     36          8           0        3.442836   -2.297249    0.639365
     37          1           0        4.292166   -2.132905    0.230416
     38          1           0       -2.747660    1.360712    0.865419
     39          1           0       -1.720430    0.398503   -1.642042
     40          1           0       -1.325823    1.720839   -0.795135
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548238   0.000000
     3  C    2.561346   1.524495   0.000000
     4  H    2.891691   2.191169   1.083649   0.000000
     5  H    3.487286   2.140937   1.084019   1.742766   0.000000
     6  H    2.807259   2.168958   1.089405   1.771434   1.745995
     7  C    2.517934   1.527481   2.487923   3.455825   2.652044
     8  H    2.790072   2.199809   3.462666   4.338205   3.663572
     9  H    2.789868   2.165531   2.739871   3.774485   2.985800
    10  H    3.458736   2.144973   2.693467   3.667950   2.400191
    11  C    1.518171   2.554965   3.004144   2.759063   4.023421
    12  O    2.387021   3.373699   3.983895   3.608426   4.912595
    13  N    1.472485   2.488779   3.848046   4.189524   4.623931
    14  H    2.057167   2.483041   3.988056   4.499264   4.569216
    15  H    2.050964   3.280671   4.553820   4.931519   5.382044
    16  Cu   2.928714   3.786033   4.950066   4.881716   5.704135
    17  H    7.016016   7.684374   9.105411   9.240810   9.657209
    18  H    8.367297   8.845001  10.120874  10.059555  10.582410
    19  H    8.547088   9.268909  10.469960  10.296871  11.072007
    20  C    8.274557   8.933111  10.223189  10.157543  10.780479
    21  C    6.980298   7.744275   9.084585   9.096924   9.699510
    22  H    7.483312   8.558457   9.769028   9.660536  10.551543
    23  C    7.219661   8.229677   9.539737   9.545595  10.274509
    24  H    6.511510   7.616315   8.934236   9.004013   9.711336
    25  O    6.897653   7.708493   8.715619   8.380887   9.408882
    26  C    5.731977   6.419683   7.695195   7.644255   8.302266
    27  H    9.103846   9.792133  11.129165  11.115644  11.686692
    28  N    4.520325   5.246384   6.619203   6.720148   7.245573
    29  C    5.669017   6.489015   7.569541   7.322845   8.271409
    30  O    4.759500   5.663577   6.625586   6.310299   7.397893
    31  H    7.025465   7.874689   8.748645   8.308640   9.478840
    32  H    8.153047   9.156313  10.505106  10.558633  11.224731
    33  Cl   4.018889   3.903548   4.866012   4.703084   5.215798
    34  H    2.132966   1.087234   2.139365   2.475002   2.495329
    35  H    1.087163   2.157307   2.844449   3.316874   3.788479
    36  O    2.447758   3.203921   3.023063   2.539168   4.062650
    37  H    2.488861   3.041650   2.594482   2.303020   3.629382
    38  H    6.041405   6.484604   7.727911   7.658590   8.217216
    39  H    4.723553   5.628656   7.029020   7.200796   7.716865
    40  H    4.646756   5.116794   6.556754   6.768943   7.057740
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.775110   0.000000
     8  H    3.789424   1.084763   0.000000
     9  H    2.581060   1.086740   1.757504   0.000000
    10  H    3.098396   1.084471   1.742631   1.757075   0.000000
    11  C    3.302687   3.884361   4.238391   4.172226   4.686717
    12  O    4.441920   4.697986   4.864737   5.143092   5.465661
    13  N    4.200870   3.009740   2.712681   3.448078   3.965676
    14  H    4.413495   2.560556   1.969908   3.149559   3.426165
    15  H    4.709881   3.586944   3.204322   3.780507   4.619009
    16  Cu   5.539711   4.693953   4.413106   5.333189   5.455579
    17  H    9.702818   7.933907   7.117641   8.599631   8.557126
    18  H   10.887580   9.321333   8.629959  10.146176   9.790966
    19  H   11.160111   9.921782   9.311652  10.660008  10.520559
    20  C   10.912333   9.436755   8.741774  10.181380  10.012063
    21  C    9.693626   8.193937   7.480685   8.864327   8.854690
    22  H   10.240592   9.190249   8.598255   9.708247   9.998240
    23  C   10.012920   8.700279   8.012515   9.223524   9.490007
    24  H    9.318331   8.028863   7.345432   8.459735   8.884041
    25  O    9.379225   8.645717   8.257115   9.344867   9.297198
    26  C    8.363150   7.025082   6.429281   7.757285   7.659271
    27  H   11.785183  10.195836   9.435162  10.905330  10.782766
    28  N    7.210762   5.712623   5.067029   6.386073   6.416954
    29  C    8.217108   7.376631   6.972853   8.065510   8.054906
    30  O    7.226680   6.699829   6.441185   7.330167   7.420807
    31  H    9.388173   8.937707   8.653000   9.604652   9.600076
    32  H   10.955532   9.521824   8.768708  10.017938  10.306195
    33  Cl   5.808111   4.810695   4.643582   5.771806   5.109519
    34  H    3.052915   2.145431   2.519870   3.053083   2.469830
    35  H    2.660156   2.697676   3.038327   2.523737   3.706791
    36  O    3.060794   4.538584   5.110978   4.631396   5.253158
    37  H    2.336544   4.209499   4.910992   4.121564   4.892781
    38  H    8.502923   7.081881   6.501012   7.922554   7.579611
    39  H    7.494688   5.970075   5.263657   6.506469   6.768443
    40  H    7.197840   5.377300   4.625879   6.124450   5.974598
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213900   0.000000
    13  N    2.392882   2.618351   0.000000
    14  H    3.225711   3.472966   1.007864   0.000000
    15  H    2.884282   3.111485   1.009007   1.614593   0.000000
    16  Cu   2.766998   2.013018   2.053442   2.589622   2.544921
    17  H    7.259926   6.501692   5.611424   5.492981   5.575411
    18  H    8.326746   7.367436   7.140520   7.065541   7.354472
    19  H    8.261574   7.191938   7.381482   7.537813   7.475013
    20  C    8.182232   7.201375   7.012289   7.042535   7.093172
    21  C    6.993989   6.103998   5.658672   5.715391   5.647383
    22  H    7.195412   6.227910   6.305488   6.668475   6.082977
    23  C    7.153327   6.284554   5.919742   6.145366   5.670347
    24  H    6.533778   5.783104   5.206145   5.475616   4.822906
    25  O    6.293487   5.128801   6.001473   6.409793   6.192853
    26  C    5.658684   4.737193   4.523696   4.641834   4.715411
    27  H    9.087686   8.142248   7.779818   7.766831   7.770057
    28  N    4.727781   4.035731   3.189790   3.241695   3.344429
    29  C    5.197685   4.093146   4.717413   5.113385   4.933989
    30  O    4.097997   2.948417   4.022541   4.596532   4.287433
    31  H    6.225784   5.023058   6.294437   6.813432   6.498586
    32  H    8.166611   7.336474   6.808642   6.965143   6.490421
    33  Cl   3.950487   3.370297   3.577559   3.560488   4.457573
    34  H    2.809731   3.273781   2.633030   2.512153   3.593431
    35  H    2.123250   3.142088   2.109278   2.641679   2.223285
    36  O    1.300794   2.159168   3.600763   4.403697   3.972834
    37  H    1.898635   2.981629   3.845473   4.545265   4.172560
    38  H    5.997836   5.089753   4.912679   4.893741   5.285205
    39  H    5.017726   4.419469   3.314369   3.412740   3.158450
    40  H    5.101155   4.558351   3.295670   3.033472   3.563877
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.553871   0.000000
    18  H    5.591789   2.471238   0.000000
    19  H    5.645522   3.037975   1.759065   0.000000
    20  C    5.458236   2.116028   1.086025   1.083267   0.000000
    21  C    4.279399   1.087825   2.168927   2.175246   1.524829
    22  H    4.854412   3.046060   3.783667   2.606328   2.783185
    23  C    4.676504   2.130058   3.473293   2.786427   2.524161
    24  H    4.239854   2.508314   4.328182   3.798822   3.485145
    25  O    4.024245   3.941263   3.433999   2.446092   3.035167
    26  C    2.910779   2.086949   2.758878   2.903534   2.556330
    27  H    6.360729   2.414050   1.755138   1.754562   1.085305
    28  N    2.043197   2.552701   4.011821   4.316134   3.837127
    29  C    2.764136   3.442800   3.608860   3.108814   3.285622
    30  O    2.034689   4.363578   4.778210   4.308206   4.486437
    31  H    4.291530   4.870937   4.340492   3.246727   3.951182
    32  H    5.701137   2.439234   3.755166   3.113805   2.759537
    33  Cl   2.480056   5.345465   5.564745   6.118854   5.895814
    34  H    3.400795   7.182411   8.109601   8.626045   8.295612
    35  H    3.797565   7.667328   9.205514   9.323576   9.037119
    36  O    4.008877   8.508687   9.506727   9.339956   9.341798
    37  H    4.657484   9.103063  10.223886  10.136355  10.075061
    38  H    3.299151   2.493881   2.403595   3.042740   2.647644
    39  H    2.572201   2.466492   4.410677   4.549299   4.032057
    40  H    2.568854   2.620560   4.084767   4.770604   4.121960
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170892   0.000000
    23  C    1.525464   1.086007   0.000000
    24  H    2.188361   1.758685   1.086700   0.000000
    25  O    2.914558   2.710451   3.255771   3.782659   0.000000
    26  C    1.541502   2.891908   2.555335   2.786443   2.382399
    27  H    2.144123   3.123930   2.761464   3.758320   3.988830
    28  N    2.512697   3.700094   3.164531   2.867886   3.588549
    29  C    2.593361   2.833301   3.047839   3.258799   1.297567
    30  O    3.635758   3.642348   3.886694   3.801249   2.199973
    31  H    3.840531   3.288998   3.995164   4.426193   0.961449
    32  H    2.149538   1.752302   1.084638   1.746266   4.153293
    33  Cl   5.174057   6.353378   6.143544   6.036363   4.724533
    34  H    7.221369   8.196568   7.874551   7.385972   7.113738
    35  H    7.669660   8.026939   7.749435   6.935452   7.700084
    36  O    8.186718   8.209429   8.262143   7.631897   7.231577
    37  H    8.865743   8.958262   8.940959   8.248674   8.098481
    38  H    2.151983   3.791467   3.469081   3.817844   2.726262
    39  H    2.537399   3.414526   2.749977   2.172396   4.011370
    40  H    2.922663   4.493771   3.818426   3.573989   4.345523
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479820   0.000000
    28  N    1.474654   4.604726   0.000000
    29  C    1.512045   4.274731   2.400614   0.000000
    30  O    2.390622   5.457337   2.629669   1.215690   0.000000
    31  H    3.219924   4.866024   4.263053   1.866317   2.285129
    32  H    3.483199   2.552688   4.063476   4.090201   4.968423
    33  Cl   3.683157   6.893189   3.313653   3.738741   3.376227
    34  H    5.831955   9.193470   4.791429   5.931432   5.193018
    35  H    6.531506   9.808910   5.254965   6.477435   5.556578
    36  O    6.854359  10.260702   5.994661   6.239106   5.070562
    37  H    7.553926  10.970373   6.574853   7.055076   5.915128
    38  H    1.087036   3.634726   2.073868   2.068755   2.905793
    39  H    2.049607   4.625601   1.009662   2.909855   3.125002
    40  H    2.049910   4.825265   1.010215   3.217667   3.485835
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.892680   0.000000
    33  Cl   5.017445   7.114407   0.000000
    34  H    7.311713   8.819608   2.941940   0.000000
    35  H    7.810301   8.630664   5.098077   3.025868   0.000000
    36  O    7.026427   9.279606   5.008498   3.625884   2.636593
    37  H    7.936439   9.930633   5.579919   3.699893   2.372702
    38  H    3.548359   4.281705   3.260542   5.747434   6.940375
    39  H    4.677629   3.560285   4.248818   5.344987   5.281219
    40  H    5.071757   4.577395   3.213505   4.594496   5.403201
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.956875   0.000000
    38  H    7.194027   7.884652   0.000000
    39  H    6.255495   6.787152   2.875484   0.000000
    40  H    6.398667   6.889477   2.215570   1.619117   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.59D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.861218   -0.146579   -0.912337
      2          6           0       -3.663087   -0.885368    0.186862
      3          6           0       -4.928354   -0.142112    0.600085
      4          1           0       -4.728042    0.809420    1.078370
      5          1           0       -5.478823   -0.745799    1.312577
      6          1           0       -5.585309    0.017359   -0.254187
      7          6           0       -4.037462   -2.285623   -0.295141
      8          1           0       -3.182265   -2.896202   -0.564481
      9          1           0       -4.698036   -2.232219   -1.156416
     10          1           0       -4.560883   -2.808434    0.497814
     11          6           0       -2.554309    1.295387   -0.549865
     12          8           0       -1.448187    1.632750   -0.180764
     13          7           0       -1.561812   -0.799323   -1.144026
     14          1           0       -1.596171   -1.768207   -0.868576
     15          1           0       -1.340785   -0.791328   -2.128494
     16         29           0       -0.048866    0.185714   -0.165599
     17          1           0        3.885037   -2.055838   -0.653028
     18          1           0        5.083876   -1.385267    1.401270
     19          1           0        5.537776    0.137280    0.646197
     20          6           0        5.266128   -0.892961    0.450549
     21          6           0        4.052725   -0.997237   -0.466993
     22          1           0        4.529752    0.738101   -1.681001
     23          6           0        4.300541   -0.315690   -1.809051
     24          1           0        3.452795   -0.396895   -2.484069
     25          8           0        3.603777    1.633845    0.703691
     26          6           0        2.746892   -0.533157    0.208031
     27          1           0        6.114356   -1.380247   -0.019503
     28          7           0        1.540978   -1.064964   -0.453450
     29          6           0        2.555832    0.961016    0.339282
     30          8           0        1.477335    1.491881    0.157820
     31          1           0        3.388276    2.565444    0.804027
     32          1           0        5.147249   -0.778822   -2.304062
     33         17           0       -0.347055   -0.477225    2.205534
     34          1           0       -3.007439   -0.969445    1.050073
     35          1           0       -3.447008   -0.145857   -1.828183
     36          8           0       -3.479570    2.205620   -0.636075
     37          1           0       -4.325244    1.866085   -0.927899
     38          1           0        2.736628   -0.896133    1.232624
     39          1           0        1.716924   -1.182636   -1.440675
     40          1           0        1.327252   -1.982058   -0.087671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6954517      0.1700397      0.1641473
 Leave Link  202 at Mon Jul 19 18:10:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2163.4837628729 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.73%
 GePol: Cavity surface area                          =    365.358 Ang**2
 GePol: Cavity volume                                =    399.723 Ang**3
 Leave Link  301 at Mon Jul 19 18:10:04 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.32D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 19 18:10:05 2021, MaxMem=  4294967296 cpu:        22.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 19 18:10:05 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996198    0.087107    0.000689    0.001476 Ang=  10.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74781314036    
 Leave Link  401 at Mon Jul 19 18:10:11 2021, MaxMem=  4294967296 cpu:        91.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   2745.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   1888   1730.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.44D-15 for   2745.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.87D-12 for   1897   1888.
 E= -2905.03005963710    
 DIIS: error= 4.67D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.03005963710     IErMin= 1 ErrMin= 4.67D-03
 ErrMax= 4.67D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.67D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.03D-03 MaxDP=2.96D-01              OVMax= 3.38D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.03D-03    CP:  1.01D+00
 E= -2905.09318352876     Delta-E=       -0.063123891659 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09318352876     IErMin= 2 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 1.83D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com: -0.980D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.970D-01 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.73D-04 MaxDP=1.85D-01 DE=-6.31D-02 OVMax= 9.11D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.44D-04    CP:  9.89D-01  1.07D+00
 E= -2905.09525718954     Delta-E=       -0.002073660788 Rises=F Damp=F
 DIIS: error= 5.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09525718954     IErMin= 3 ErrMin= 5.73D-04
 ErrMax= 5.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-03 BMatP= 4.47D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03
 Coeff-Com: -0.514D-01 0.432D+00 0.619D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.511D-01 0.430D+00 0.621D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.70D-05 MaxDP=9.06D-03 DE=-2.07D-03 OVMax= 2.50D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.13D-05    CP:  9.89D-01  1.07D+00  9.49D-01
 E= -2905.09547613417     Delta-E=       -0.000218944628 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09547613417     IErMin= 4 ErrMin= 3.53D-04
 ErrMax= 3.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 1.57D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03
 Coeff-Com: -0.501D-02-0.123D-01 0.302D+00 0.716D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.500D-02-0.123D-01 0.301D+00 0.717D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.74D-05 MaxDP=7.60D-03 DE=-2.19D-04 OVMax= 1.72D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.94D-05    CP:  9.88D-01  1.07D+00  9.95D-01  1.03D+00
 E= -2905.09552201954     Delta-E=       -0.000045885371 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09552201954     IErMin= 5 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 3.42D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.260D-02-0.525D-01 0.967D-01 0.409D+00 0.544D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.259D-02-0.524D-01 0.966D-01 0.409D+00 0.545D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=4.43D-03 DE=-4.59D-05 OVMax= 1.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.88D-01  1.07D+00  1.02D+00  1.03D+00  9.24D-01
 E= -2905.09553673234     Delta-E=       -0.000014712796 Rises=F Damp=F
 DIIS: error= 8.18D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09553673234     IErMin= 6 ErrMin= 8.18D-05
 ErrMax= 8.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 7.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.119D-01-0.146D-01 0.731D-02 0.137D+00 0.881D+00
 Coeff:      0.127D-02-0.119D-01-0.146D-01 0.731D-02 0.137D+00 0.881D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.43D-03 DE=-1.47D-05 OVMax= 1.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.01D-06    CP:  9.88D-01  1.07D+00  1.03D+00  1.04D+00  8.88D-01
                    CP:  1.41D+00
 E= -2905.09554597505     Delta-E=       -0.000009242710 Rises=F Damp=F
 DIIS: error= 7.76D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09554597505     IErMin= 7 ErrMin= 7.76D-05
 ErrMax= 7.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 7.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-03 0.141D-01-0.313D-01-0.130D+00-0.133D+00 0.176D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.548D-03 0.141D-01-0.313D-01-0.130D+00-0.133D+00 0.176D+00
 Coeff:      0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.07D-06 MaxDP=9.09D-04 DE=-9.24D-06 OVMax= 2.15D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.80D-06    CP:  9.88D-01  1.07D+00  1.03D+00  1.05D+00  9.99D-01
                    CP:  1.78D+00  1.33D+00
 E= -2905.09555622700     Delta-E=       -0.000010251952 Rises=F Damp=F
 DIIS: error= 6.80D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09555622700     IErMin= 8 ErrMin= 6.80D-05
 ErrMax= 6.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 4.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-03 0.699D-02 0.115D-01 0.828D-03-0.840D-01-0.551D+00
 Coeff-Com: -0.783D-01 0.169D+01
 Coeff:     -0.738D-03 0.699D-02 0.115D-01 0.828D-03-0.840D-01-0.551D+00
 Coeff:     -0.783D-01 0.169D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=1.47D-03 DE=-1.03D-05 OVMax= 3.58D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.25D-06    CP:  9.88D-01  1.07D+00  1.03D+00  1.03D+00  1.08D+00
                    CP:  2.20D+00  1.96D+00  2.11D+00
 E= -2905.09557010806     Delta-E=       -0.000013881058 Rises=F Damp=F
 DIIS: error= 5.23D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09557010806     IErMin= 9 ErrMin= 5.23D-05
 ErrMax= 5.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-03-0.150D-01 0.445D-01 0.167D+00 0.110D+00-0.456D+00
 Coeff-Com: -0.145D+01 0.845D+00 0.175D+01
 Coeff:      0.357D-03-0.150D-01 0.445D-01 0.167D+00 0.110D+00-0.456D+00
 Coeff:     -0.145D+01 0.845D+00 0.175D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.05D-03 DE=-1.39D-05 OVMax= 6.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.64D-06    CP:  9.88D-01  1.07D+00  1.04D+00  9.97D-01  1.15D+00
                    CP:  2.80D+00  2.88D+00  3.00D+00  2.35D+00
 E= -2905.09558586898     Delta-E=       -0.000015760922 Rises=F Damp=F
 DIIS: error= 2.74D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09558586898     IErMin=10 ErrMin= 2.74D-05
 ErrMax= 2.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-03-0.139D-01 0.205D-01 0.103D+00 0.115D+00 0.631D-01
 Coeff-Com: -0.811D+00-0.494D+00 0.100D+01 0.102D+01
 Coeff:      0.687D-03-0.139D-01 0.205D-01 0.103D+00 0.115D+00 0.631D-01
 Coeff:     -0.811D+00-0.494D+00 0.100D+01 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.37D-05 MaxDP=1.37D-03 DE=-1.58D-05 OVMax= 4.15D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.64D-06    CP:  9.88D-01  1.07D+00  1.05D+00  9.75D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2905.09559061430     Delta-E=       -0.000004745321 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09559061430     IErMin=11 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 9.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03-0.148D-02-0.337D-02-0.363D-02 0.129D-01 0.134D+00
 Coeff-Com:  0.752D-01-0.388D+00-0.914D-01 0.370D+00 0.896D+00
 Coeff:      0.173D-03-0.148D-02-0.337D-02-0.363D-02 0.129D-01 0.134D+00
 Coeff:      0.752D-01-0.388D+00-0.914D-01 0.370D+00 0.896D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=4.17D-04 DE=-4.75D-06 OVMax= 1.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.62D-06    CP:  9.88D-01  1.08D+00  1.05D+00  9.72D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.40D+00
 E= -2905.09559118949     Delta-E=       -0.000000575187 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09559118949     IErMin=11 ErrMin= 1.15D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 2.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.971D-04 0.246D-02-0.507D-02-0.203D-01-0.249D-01 0.260D-01
 Coeff-Com:  0.177D+00 0.351D-02-0.229D+00-0.103D+00 0.249D+00 0.925D+00
 Coeff:     -0.971D-04 0.246D-02-0.507D-02-0.203D-01-0.249D-01 0.260D-01
 Coeff:      0.177D+00 0.351D-02-0.229D+00-0.103D+00 0.249D+00 0.925D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.18D-04 DE=-5.75D-07 OVMax= 3.72D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.59D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.73D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.51D+00  1.20D+00
 E= -2905.09559133817     Delta-E=       -0.000000148680 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09559133817     IErMin=11 ErrMin= 1.15D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-04 0.795D-03 0.195D-03-0.121D-02-0.106D-01-0.312D-01
 Coeff-Com: -0.292D-02 0.121D+00-0.891D-02-0.128D+00-0.227D+00 0.216D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.638D-04 0.795D-03 0.195D-03-0.121D-02-0.106D-01-0.312D-01
 Coeff:     -0.292D-02 0.121D+00-0.891D-02-0.128D+00-0.227D+00 0.216D+00
 Coeff:      0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.60D-07 MaxDP=8.51D-05 DE=-1.49D-07 OVMax= 2.25D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.10D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.73D-01  1.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.59D+00  1.28D+00  1.48D+00
 E= -2905.09559144991     Delta-E=       -0.000000111737 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09559144991     IErMin=14 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 5.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-04-0.182D-02 0.389D-02 0.136D-01 0.198D-01-0.181D-01
 Coeff-Com: -0.125D+00-0.891D-02 0.167D+00 0.762D-01-0.175D+00-0.723D+00
 Coeff-Com: -0.928D-01 0.186D+01
 Coeff:      0.740D-04-0.182D-02 0.389D-02 0.136D-01 0.198D-01-0.181D-01
 Coeff:     -0.125D+00-0.891D-02 0.167D+00 0.762D-01-0.175D+00-0.723D+00
 Coeff:     -0.928D-01 0.186D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.48D-04 DE=-1.12D-07 OVMax= 3.39D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.66D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.71D-01  1.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.67D+00  1.52D+00  2.06D+00  2.23D+00
 E= -2905.09559161290     Delta-E=       -0.000000162992 Rises=F Damp=F
 DIIS: error= 7.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09559161290     IErMin=15 ErrMin= 7.96D-06
 ErrMax= 7.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 3.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-04-0.719D-03 0.353D-03 0.151D-02 0.116D-01 0.177D-01
 Coeff-Com: -0.708D-02-0.829D-01 0.246D-01 0.956D-01 0.122D+00-0.355D+00
 Coeff-Com: -0.930D+00 0.324D+00 0.178D+01
 Coeff:      0.508D-04-0.719D-03 0.353D-03 0.151D-02 0.116D-01 0.177D-01
 Coeff:     -0.708D-02-0.829D-01 0.246D-01 0.956D-01 0.122D+00-0.355D+00
 Coeff:     -0.930D+00 0.324D+00 0.178D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.02D-04 DE=-1.63D-07 OVMax= 4.91D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.14D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.67D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.79D+00  1.77D+00  2.95D+00  3.00D+00  2.02D+00
 E= -2905.09559175525     Delta-E=       -0.000000142356 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09559175525     IErMin=16 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 2.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.491D-03-0.153D-02-0.494D-02-0.374D-02 0.132D-01
 Coeff-Com:  0.485D-01-0.243D-01-0.607D-01 0.437D-02 0.114D+00 0.170D+00
 Coeff-Com: -0.310D+00-0.784D+00 0.782D+00 0.106D+01
 Coeff:     -0.110D-04 0.491D-03-0.153D-02-0.494D-02-0.374D-02 0.132D-01
 Coeff:      0.485D-01-0.243D-01-0.607D-01 0.437D-02 0.114D+00 0.170D+00
 Coeff:     -0.310D+00-0.784D+00 0.782D+00 0.106D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.58D-04 DE=-1.42D-07 OVMax= 2.92D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.64D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.83D+00  1.93D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.75D+00
 E= -2905.09559179108     Delta-E=       -0.000000035824 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09559179108     IErMin=17 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 7.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.433D-03-0.806D-03-0.286D-02-0.470D-02 0.634D-03
 Coeff-Com:  0.239D-01 0.120D-01-0.343D-01-0.250D-01 0.161D-01 0.198D+00
 Coeff-Com:  0.167D+00-0.478D+00-0.208D+00 0.455D+00 0.880D+00
 Coeff:     -0.193D-04 0.433D-03-0.806D-03-0.286D-02-0.470D-02 0.634D-03
 Coeff:      0.239D-01 0.120D-01-0.343D-01-0.250D-01 0.161D-01 0.198D+00
 Coeff:      0.167D+00-0.478D+00-0.208D+00 0.455D+00 0.880D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.19D-07 MaxDP=5.15D-05 DE=-3.58D-08 OVMax= 9.07D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.64D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.85D+00  1.97D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  2.04D+00  1.20D+00
 E= -2905.09559179535     Delta-E=       -0.000000004275 Rises=F Damp=F
 DIIS: error= 5.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09559179535     IErMin=18 ErrMin= 5.13D-07
 ErrMax= 5.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 2.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-05 0.568D-05 0.129D-03 0.210D-03-0.233D-03-0.291D-02
 Coeff-Com: -0.375D-02 0.776D-02 0.328D-02-0.741D-02-0.180D-01 0.342D-01
 Coeff-Com:  0.139D+00 0.123D-01-0.282D+00-0.103D+00 0.359D+00 0.861D+00
 Coeff:     -0.235D-05 0.568D-05 0.129D-03 0.210D-03-0.233D-03-0.291D-02
 Coeff:     -0.375D-02 0.776D-02 0.328D-02-0.741D-02-0.180D-01 0.342D-01
 Coeff:      0.139D+00 0.123D-01-0.282D+00-0.103D+00 0.359D+00 0.861D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=2.27D-05 DE=-4.27D-09 OVMax= 3.10D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  9.88D-01  1.08D+00  1.05D+00  9.63D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.86D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.24D+00  1.33D+00
 E= -2905.09559179601     Delta-E=       -0.000000000653 Rises=F Damp=F
 DIIS: error= 4.66D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09559179601     IErMin=19 ErrMin= 4.66D-07
 ErrMax= 4.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-05-0.904D-04 0.201D-03 0.646D-03 0.964D-03-0.846D-03
 Coeff-Com: -0.561D-02-0.764D-03 0.762D-02 0.379D-02-0.737D-02-0.350D-01
 Coeff-Com: -0.830D-02 0.990D-01-0.927D-02-0.108D+00-0.109D+00 0.173D+00
 Coeff-Com:  0.999D+00
 Coeff:      0.359D-05-0.904D-04 0.201D-03 0.646D-03 0.964D-03-0.846D-03
 Coeff:     -0.561D-02-0.764D-03 0.762D-02 0.379D-02-0.737D-02-0.350D-01
 Coeff:     -0.830D-02 0.990D-01-0.927D-02-0.108D+00-0.109D+00 0.173D+00
 Coeff:      0.999D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=1.07D-05 DE=-6.53D-10 OVMax= 1.35D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  9.88D-01  1.08D+00  1.05D+00  9.63D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
                    CP:  1.86D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.30D+00  1.52D+00  1.22D+00
 E= -2905.09559179615     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 4.47D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179615     IErMin=20 ErrMin= 4.47D-07
 ErrMax= 4.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-06-0.123D-04 0.956D-05 0.700D-04 0.158D-03 0.356D-03
 Coeff-Com: -0.130D-03-0.136D-02 0.536D-03 0.201D-02 0.147D-02-0.147D-01
 Coeff-Com: -0.298D-01 0.188D-01 0.552D-01 0.413D-03-0.941D-01-0.140D+00
 Coeff-Com:  0.196D+00 0.101D+01
 Coeff:      0.672D-06-0.123D-04 0.956D-05 0.700D-04 0.158D-03 0.356D-03
 Coeff:     -0.130D-03-0.136D-02 0.536D-03 0.201D-02 0.147D-02-0.147D-01
 Coeff:     -0.298D-01 0.188D-01 0.552D-01 0.413D-03-0.941D-01-0.140D+00
 Coeff:      0.196D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=4.91D-06 DE=-1.43D-10 OVMax= 8.60D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09559179628     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 4.00D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179628     IErMin=20 ErrMin= 4.00D-07
 ErrMax= 4.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 6.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-04-0.122D-03-0.298D-03-0.497D-03 0.940D-03 0.295D-02
 Coeff-Com: -0.487D-03-0.426D-02-0.106D-02 0.570D-02 0.184D-01-0.459D-02
 Coeff-Com: -0.604D-01 0.223D-01 0.747D-01 0.551D-01-0.157D+00-0.684D+00
 Coeff-Com:  0.203D+00 0.153D+01
 Coeff:      0.350D-04-0.122D-03-0.298D-03-0.497D-03 0.940D-03 0.295D-02
 Coeff:     -0.487D-03-0.426D-02-0.106D-02 0.570D-02 0.184D-01-0.459D-02
 Coeff:     -0.604D-01 0.223D-01 0.747D-01 0.551D-01-0.157D+00-0.684D+00
 Coeff:      0.203D+00 0.153D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.66D-08 MaxDP=1.04D-05 DE=-1.32D-10 OVMax= 1.36D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  1.00D+00
 E= -2905.09559179633     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179633     IErMin=20 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 4.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-05-0.327D-04-0.717D-04-0.741D-04-0.691D-04 0.416D-03
 Coeff-Com: -0.382D-03-0.112D-02 0.442D-03 0.171D-01 0.288D-01-0.258D-01
 Coeff-Com: -0.554D-01 0.489D-02 0.106D+00 0.139D+00-0.288D+00-0.113D+01
 Coeff-Com:  0.158D+00 0.204D+01
 Coeff:     -0.747D-05-0.327D-04-0.717D-04-0.741D-04-0.691D-04 0.416D-03
 Coeff:     -0.382D-03-0.112D-02 0.442D-03 0.171D-01 0.288D-01-0.258D-01
 Coeff:     -0.554D-01 0.489D-02 0.106D+00 0.139D+00-0.288D+00-0.113D+01
 Coeff:      0.158D+00 0.204D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.65D-08 MaxDP=1.21D-05 DE=-5.00D-11 OVMax= 2.31D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00  2.44D+00
 E= -2905.09559179652     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179652     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 2.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-04 0.982D-04-0.158D-03 0.197D-03-0.340D-04 0.179D-03
 Coeff-Com: -0.185D-03-0.842D-03-0.205D-02 0.272D-02 0.929D-02-0.520D-02
 Coeff-Com: -0.164D-01-0.169D-01 0.396D-01 0.203D+00-0.884D-01-0.485D+00
 Coeff-Com:  0.414D-01 0.132D+01
 Coeff:     -0.646D-04 0.982D-04-0.158D-03 0.197D-03-0.340D-04 0.179D-03
 Coeff:     -0.185D-03-0.842D-03-0.205D-02 0.272D-02 0.929D-02-0.520D-02
 Coeff:     -0.164D-01-0.169D-01 0.396D-01 0.203D+00-0.884D-01-0.485D+00
 Coeff:      0.414D-01 0.132D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=4.16D-06 DE=-1.87D-10 OVMax= 1.06D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  2.95D+00  1.63D+00
 E= -2905.09559179659     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.21D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179659     IErMin=20 ErrMin= 5.21D-08
 ErrMax= 5.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 7.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.711D-04 0.204D-04 0.650D-04-0.252D-03 0.202D-03 0.435D-03
 Coeff-Com: -0.381D-03-0.668D-02-0.943D-02 0.106D-01 0.193D-01-0.515D-02
 Coeff-Com: -0.438D-01-0.393D-01 0.168D+00 0.371D+00-0.221D+00-0.713D+00
 Coeff-Com:  0.467D+00 0.100D+01
 Coeff:      0.711D-04 0.204D-04 0.650D-04-0.252D-03 0.202D-03 0.435D-03
 Coeff:     -0.381D-03-0.668D-02-0.943D-02 0.106D-01 0.193D-01-0.515D-02
 Coeff:     -0.438D-01-0.393D-01 0.168D+00 0.371D+00-0.221D+00-0.713D+00
 Coeff:      0.467D+00 0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.99D-06 DE=-7.46D-11 OVMax= 4.46D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.33D-09    CP:  1.00D+00  3.00D+00  1.88D+00  1.41D+00
 E= -2905.09559179671     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09559179671     IErMin=20 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-13 BMatP= 2.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-04 0.448D-04-0.207D-03 0.521D-04 0.312D-03 0.110D-03
 Coeff-Com: -0.290D-02-0.434D-02 0.560D-02 0.635D-02-0.302D-02-0.123D-01
 Coeff-Com: -0.843D-02 0.404D-01 0.993D-01-0.264D-01-0.181D+00-0.711D-01
 Coeff-Com:  0.253D+00 0.905D+00
 Coeff:      0.611D-04 0.448D-04-0.207D-03 0.521D-04 0.312D-03 0.110D-03
 Coeff:     -0.290D-02-0.434D-02 0.560D-02 0.635D-02-0.302D-02-0.123D-01
 Coeff:     -0.843D-02 0.404D-01 0.993D-01-0.264D-01-0.181D+00-0.711D-01
 Coeff:      0.253D+00 0.905D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.34D-09 MaxDP=1.44D-06 DE=-1.17D-10 OVMax= 1.14D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.07D-09    CP:  1.00D+00  3.00D+00  1.92D+00  1.41D+00  1.14D+00
 E= -2905.09559179658     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 6.80D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09559179671     IErMin=20 ErrMin= 6.80D-09
 ErrMax= 6.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 5.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-04-0.396D-05-0.301D-04 0.525D-04 0.254D-03 0.458D-03
 Coeff-Com: -0.246D-03-0.101D-02-0.521D-03 0.149D-02 0.465D-02 0.349D-03
 Coeff-Com: -0.311D-01-0.285D-01 0.532D-01 0.718D-01-0.125D+00-0.156D+00
 Coeff-Com:  0.201D+00 0.101D+01
 Coeff:     -0.277D-04-0.396D-05-0.301D-04 0.525D-04 0.254D-03 0.458D-03
 Coeff:     -0.246D-03-0.101D-02-0.521D-03 0.149D-02 0.465D-02 0.349D-03
 Coeff:     -0.311D-01-0.285D-01 0.532D-01 0.718D-01-0.125D+00-0.156D+00
 Coeff:      0.201D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.42D-09 MaxDP=6.05D-07 DE= 1.35D-10 OVMax= 4.36D-07

 Error on total polarization charges =  0.01651
 SCF Done:  E(UBHandHLYP) =  -2905.09559180     A.U. after   26 cycles
            NFock= 26  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900667208852D+03 PE=-1.120137869739D+04 EE= 3.232132133873D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Jul 19 18:22:56 2021, MaxMem=  4294967296 cpu:     12158.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.91049633D+02


 **** Warning!!: The largest beta MO coefficient is  0.90436053D+02

 Leave Link  801 at Mon Jul 19 18:22:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 19 18:22:58 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 19 18:22:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     245
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 19 18:37:23 2021, MaxMem=  4294967296 cpu:     13791.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.64D+02 1.73D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 6.72D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.40D-01 1.02D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.21D-03 4.25D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.11D-05 5.93D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.43D-07 3.13D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.00D-09 2.85D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.50D-11 3.01D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.19D-13 2.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.48D-15 3.90D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.49D-16 1.46D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.92D-15 3.27D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.06D-15 2.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   882 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 19 20:05:58 2021, MaxMem=  4294967296 cpu:     84818.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     245
 Leave Link  701 at Mon Jul 19 20:06:18 2021, MaxMem=  4294967296 cpu:       316.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 19 20:06:18 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 19 20:16:13 2021, MaxMem=  4294967296 cpu:      9502.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.43572287D-01-1.41340271D+00-5.20549001D+00
 Polarizability= 2.49025416D+02-1.25274912D+00 2.06894743D+02
                 4.35240903D+00 1.06259316D+00 1.96612724D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000995844    0.000020600    0.000269909
      2        6          -0.000087535    0.000297704    0.000085560
      3        6           0.000475242   -0.000110759   -0.000478902
      4        1          -0.000131833    0.000213819    0.000371998
      5        1          -0.000105184   -0.000084433    0.000076002
      6        1           0.000179593    0.000124639    0.000815763
      7        6           0.000002971   -0.000177941    0.000222371
      8        1          -0.000008249    0.000196681   -0.000231333
      9        1          -0.000201481    0.000033009   -0.000077243
     10        1          -0.000060698   -0.000006393   -0.000051091
     11        6           0.000892557   -0.000301435   -0.000328217
     12        8          -0.001642299   -0.000416740   -0.000971306
     13        7          -0.002055743   -0.000690469   -0.000943876
     14        1           0.000640934   -0.001033450   -0.000129055
     15        1           0.000506084    0.000809881   -0.000919801
     16       29           0.000425791    0.004154829    0.005102348
     17        1          -0.000031142    0.000096660   -0.000005837
     18        1          -0.000022801    0.000055556   -0.000015807
     19        1          -0.000005414   -0.000000022   -0.000004409
     20        6           0.000047867   -0.000015473    0.000118637
     21        6           0.000051780    0.000098706   -0.000247386
     22        1          -0.000034205   -0.000006958   -0.000005780
     23        6          -0.000016274   -0.000173134    0.000002238
     24        1          -0.000065507   -0.000158055   -0.000125542
     25        8           0.000553267    0.000546765   -0.000294411
     26        6          -0.000835132   -0.000057454    0.000657096
     27        1           0.000076606    0.000008468   -0.000006563
     28        7           0.001753687   -0.000796488   -0.000681221
     29        6          -0.000679776   -0.000252645    0.000099352
     30        8           0.000333961   -0.000934156   -0.000936643
     31        1           0.000017968    0.000172533    0.000134199
     32        1           0.000021196    0.000020735    0.000025713
     33       17          -0.000055612   -0.000353724   -0.000910472
     34        1           0.000116048   -0.000120147    0.000107793
     35        1           0.000049515   -0.000234744    0.000675510
     36        8          -0.000594983    0.000703729    0.000018327
     37        1          -0.000251632   -0.000316164   -0.001293804
     38        1           0.000338529   -0.000110546   -0.000030942
     39        1           0.000500919    0.000502921   -0.000579899
     40        1          -0.001094860   -0.001705906    0.000486723
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005102348 RMS     0.000806638
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 19 20:16:13 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001942833 RMS     0.000446638
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44664D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.74D-03 DEPred=-2.85D-03 R= 6.10D-01
 TightC=F SS=  1.41D+00  RLast= 6.25D-01 DXNew= 5.0454D-01 1.8744D+00
 Trust test= 6.10D-01 RLast= 6.25D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
     Eigenvalues ---    0.00055   0.00109   0.00134   0.00172   0.00202
     Eigenvalues ---    0.00251   0.00287   0.00326   0.00376   0.00618
     Eigenvalues ---    0.00698   0.00823   0.01283   0.01359   0.01624
     Eigenvalues ---    0.01710   0.02045   0.02646   0.02889   0.03417
     Eigenvalues ---    0.03454   0.03619   0.03683   0.03811   0.03943
     Eigenvalues ---    0.04089   0.04253   0.04339   0.04416   0.04548
     Eigenvalues ---    0.04559   0.04714   0.04735   0.04786   0.04798
     Eigenvalues ---    0.04830   0.04889   0.04947   0.04964   0.04971
     Eigenvalues ---    0.05022   0.05079   0.05275   0.05386   0.05425
     Eigenvalues ---    0.05742   0.05817   0.06501   0.06557   0.07818
     Eigenvalues ---    0.07993   0.09646   0.12478   0.12647   0.12688
     Eigenvalues ---    0.12851   0.13108   0.13143   0.13231   0.13744
     Eigenvalues ---    0.14535   0.14747   0.15158   0.15486   0.15767
     Eigenvalues ---    0.15814   0.16061   0.16405   0.16936   0.17663
     Eigenvalues ---    0.19018   0.19234   0.19549   0.20412   0.21250
     Eigenvalues ---    0.23135   0.24364   0.24624   0.27172   0.27620
     Eigenvalues ---    0.30047   0.30554   0.31434   0.31769   0.31820
     Eigenvalues ---    0.32313   0.33755   0.34343   0.34676   0.34937
     Eigenvalues ---    0.35029   0.35040   0.35190   0.35216   0.35334
     Eigenvalues ---    0.35494   0.35528   0.35591   0.36065   0.36159
     Eigenvalues ---    0.36235   0.36314   0.36594   0.37316   0.46828
     Eigenvalues ---    0.47132   0.47361   0.47880   0.49319   0.49940
     Eigenvalues ---    0.54941   0.55896   0.81287   0.82680
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-2.89213268D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.74D-03 SmlDif=  1.00D-05
 RMS Error=  0.3582687439D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90625    0.09375
 Iteration  1 RMS(Cart)=  0.19565656 RMS(Int)=  0.01080885
 Iteration  2 RMS(Cart)=  0.02907237 RMS(Int)=  0.00121135
 Iteration  3 RMS(Cart)=  0.00039515 RMS(Int)=  0.00120206
 Iteration  4 RMS(Cart)=  0.00000037 RMS(Int)=  0.00120206
 ITry= 1 IFail=0 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92575   0.00069   0.00006  -0.00001   0.00005   2.92579
    R2        2.86893  -0.00082  -0.00030  -0.00978  -0.01071   2.85822
    R3        2.78259   0.00085  -0.00033   0.00251   0.00210   2.78469
    R4        2.05444  -0.00039  -0.00005  -0.00474  -0.00479   2.04965
    R5        2.88088   0.00065   0.00002   0.00179   0.00182   2.88269
    R6        2.88652   0.00008  -0.00017  -0.00199  -0.00216   2.88436
    R7        2.05457  -0.00005  -0.00012  -0.00017  -0.00029   2.05428
    R8        2.04780   0.00019   0.00014   0.00097   0.00111   2.04891
    R9        2.04850  -0.00009   0.00005   0.00035   0.00039   2.04889
   R10        2.05868  -0.00046  -0.00021  -0.00183  -0.00204   2.05664
   R11        2.04991   0.00020  -0.00002   0.00086   0.00085   2.05075
   R12        2.05364  -0.00007   0.00003  -0.00007  -0.00004   2.05360
   R13        2.04935  -0.00007   0.00005  -0.00005   0.00000   2.04936
   R14        2.29394   0.00043   0.00007   0.00095   0.00051   2.29445
   R15        2.45814  -0.00119   0.00013  -0.00338  -0.00325   2.45489
   R16        3.80405  -0.00104   0.00146   0.01220   0.01370   3.81775
   R17        1.90459  -0.00097   0.00059  -0.00087  -0.00028   1.90430
   R18        1.90675   0.00033  -0.00007   0.00127   0.00121   1.90795
   R19        3.88044   0.00090  -0.00127   0.03541   0.03475   3.91519
   R20        3.86108  -0.00123  -0.00171   0.00847   0.00812   3.86920
   R21        3.84501  -0.00003   0.00011   0.03720   0.03812   3.88313
   R22        4.68663  -0.00091   0.01720  -0.15770  -0.14050   4.54613
   R23        2.05569   0.00007   0.00000  -0.00011  -0.00011   2.05558
   R24        2.05229   0.00003   0.00002   0.00011   0.00014   2.05243
   R25        2.04708   0.00000   0.00002   0.00043   0.00045   2.04753
   R26        2.88151  -0.00001   0.00001  -0.00022  -0.00021   2.88130
   R27        2.05093  -0.00006   0.00001  -0.00004  -0.00003   2.05090
   R28        2.88271   0.00033   0.00005   0.00049   0.00054   2.88324
   R29        2.91302   0.00010   0.00005   0.00078   0.00083   2.91384
   R30        2.05226   0.00002   0.00003  -0.00031  -0.00028   2.05197
   R31        2.05357   0.00005   0.00001   0.00001   0.00003   2.05359
   R32        2.04967  -0.00003   0.00001  -0.00009  -0.00008   2.04959
   R33        2.45205  -0.00078   0.00018  -0.00006   0.00012   2.45216
   R34        1.81688  -0.00007  -0.00003  -0.00029  -0.00033   1.81655
   R35        2.78669   0.00036  -0.00045   0.00165   0.00053   2.78722
   R36        2.85735  -0.00042   0.00012  -0.00121  -0.00258   2.85477
   R37        2.05420  -0.00010  -0.00002   0.00065   0.00063   2.05483
   R38        1.90799   0.00028  -0.00012   0.00159   0.00147   1.90946
   R39        1.90903  -0.00194   0.00046  -0.00502  -0.00456   1.90447
   R40        2.29732   0.00021   0.00000  -0.00187  -0.00259   2.29474
   R41        1.80823   0.00027   0.00006   0.00067   0.00073   1.80896
    A1        1.96971   0.00058  -0.00098  -0.03093  -0.03148   1.93824
    A2        1.93609  -0.00031  -0.00005   0.00825   0.00924   1.94533
    A3        1.89583   0.00029   0.00015   0.00033  -0.00019   1.89563
    A4        1.85481  -0.00017   0.00026  -0.00484  -0.00714   1.84768
    A5        1.88539  -0.00057  -0.00002   0.01578   0.01678   1.90217
    A6        1.92115   0.00017   0.00065   0.01237   0.01331   1.93447
    A7        1.97105   0.00093   0.00095  -0.01018  -0.00925   1.96180
    A8        1.91808  -0.00076  -0.00053   0.00284   0.00235   1.92043
    A9        1.86320  -0.00005  -0.00065   0.00156   0.00089   1.86409
   A10        1.90609   0.00022   0.00110   0.00812   0.00924   1.91533
   A11        1.89969  -0.00063  -0.00104   0.00030  -0.00075   1.89894
   A12        1.90440   0.00027   0.00008  -0.00278  -0.00270   1.90170
   A13        1.97612  -0.00035  -0.00056  -0.00278  -0.00334   1.97278
   A14        1.90509  -0.00020  -0.00024  -0.00261  -0.00286   1.90223
   A15        1.93833   0.00114   0.00110   0.00528   0.00639   1.94471
   A16        1.86792  -0.00006   0.00019   0.00146   0.00164   1.86956
   A17        1.90608  -0.00025  -0.00062  -0.00602  -0.00663   1.89945
   A18        1.86576  -0.00032   0.00013   0.00501   0.00514   1.87089
   A19        1.98353   0.00029  -0.00092  -0.00172  -0.00264   1.98089
   A20        1.93266   0.00000  -0.00001   0.00360   0.00359   1.93625
   A21        1.90657   0.00003   0.00039   0.00028   0.00066   1.90723
   A22        1.88608  -0.00022   0.00014   0.00085   0.00099   1.88707
   A23        1.86576  -0.00015   0.00049  -0.00366  -0.00318   1.86259
   A24        1.88578   0.00002  -0.00005   0.00052   0.00046   1.88625
   A25        2.11855   0.00052   0.00041  -0.00491  -0.00985   2.10870
   A26        2.10019  -0.00114  -0.00078  -0.00437  -0.00260   2.09759
   A27        2.06443   0.00061   0.00037   0.00940   0.01232   2.07675
   A28        2.02187  -0.00025  -0.00182  -0.00131  -0.00809   2.01377
   A29        1.93164   0.00002   0.00228  -0.00954  -0.00601   1.92563
   A30        1.92124  -0.00012   0.00013  -0.00406  -0.00311   1.91813
   A31        1.94181  -0.00072  -0.00024  -0.01813  -0.02038   1.92143
   A32        1.85640  -0.00046   0.00176  -0.00542  -0.00459   1.85181
   A33        1.93483   0.00036  -0.00216   0.00552   0.00425   1.93908
   A34        1.87517   0.00097  -0.00186   0.03348   0.03136   1.90653
   A35        1.39902   0.00023   0.00127  -0.00115  -0.00035   1.39867
   A36        1.63199  -0.00064   0.00463  -0.07062  -0.06922   1.56277
   A37        1.68683   0.00082   0.00067   0.12703   0.12700   1.81384
   A38        1.78497  -0.00042  -0.00323  -0.00426  -0.01105   1.77392
   A39        1.81186   0.00025  -0.00770   0.02517   0.01813   1.82999
   A40        1.40168   0.00016   0.00046  -0.01602  -0.01822   1.38346
   A41        1.63547   0.00069  -0.00196   0.10042   0.09866   1.73413
   A42        1.68083   0.00050  -0.00751   0.03733   0.03151   1.71234
   A43        1.89135   0.00000  -0.00002   0.00075   0.00072   1.89208
   A44        1.94145   0.00002  -0.00007  -0.00057  -0.00064   1.94081
   A45        1.88260   0.00000  -0.00001   0.00010   0.00009   1.88269
   A46        1.95333   0.00003  -0.00001  -0.00085  -0.00086   1.95246
   A47        1.88519   0.00003   0.00000   0.00005   0.00005   1.88524
   A48        1.90775  -0.00008   0.00011   0.00058   0.00068   1.90843
   A49        1.86724   0.00000   0.00006   0.00031   0.00037   1.86761
   A50        1.88532   0.00005   0.00005  -0.00050  -0.00045   1.88487
   A51        1.81036   0.00002  -0.00001   0.00203   0.00202   1.81237
   A52        1.94933  -0.00006  -0.00007  -0.00075  -0.00081   1.94852
   A53        1.97145  -0.00016  -0.00009  -0.00399  -0.00407   1.96737
   A54        1.96965   0.00017   0.00007   0.00311   0.00318   1.97283
   A55        1.94344  -0.00005  -0.00006  -0.00011  -0.00016   1.94328
   A56        1.96748   0.00032   0.00004   0.00033   0.00037   1.96786
   A57        1.91512  -0.00009   0.00003  -0.00087  -0.00084   1.91428
   A58        1.88641  -0.00011  -0.00004   0.00078   0.00074   1.88715
   A59        1.87903   0.00001  -0.00003  -0.00112  -0.00116   1.87788
   A60        1.86877  -0.00010   0.00006   0.00097   0.00103   1.86981
   A61        1.92913   0.00003  -0.00010   0.00071   0.00061   1.92974
   A62        1.96898   0.00035   0.00033   0.00403   0.00481   1.97378
   A63        2.02924  -0.00030  -0.00035  -0.00269  -0.00269   2.02655
   A64        1.89675   0.00012   0.00001   0.00199   0.00175   1.89851
   A65        1.86709  -0.00001   0.00008  -0.00348  -0.00440   1.86269
   A66        1.86989  -0.00037  -0.00002  -0.00505  -0.00489   1.86501
   A67        1.82033   0.00019  -0.00006   0.00493   0.00513   1.82546
   A68        1.93090  -0.00006   0.00014  -0.00069   0.00030   1.93119
   A69        1.92270   0.00007  -0.00072  -0.01836  -0.01824   1.90446
   A70        1.91778   0.00019  -0.00210   0.03984   0.03743   1.95521
   A71        1.91572   0.00035   0.00072   0.00320   0.00224   1.91796
   A72        1.91557  -0.00044   0.00165  -0.01219  -0.01241   1.90316
   A73        1.85991  -0.00012   0.00031  -0.01217  -0.00981   1.85010
   A74        2.02053  -0.00038  -0.00028  -0.00361  -0.00329   2.01724
   A75        2.13172   0.00041  -0.00010   0.00541   0.00591   2.13763
   A76        2.13017  -0.00003   0.00038  -0.00182  -0.00264   2.12753
   A77        1.99198  -0.00032  -0.00102  -0.00511  -0.00521   1.98677
   A78        1.98292  -0.00082  -0.00074  -0.00820  -0.00894   1.97398
   A79        3.18400  -0.00019  -0.00196  -0.00542  -0.01140   3.17260
   A80        3.03101  -0.00041   0.00589  -0.07177  -0.06957   2.96144
   A81        2.94127  -0.00155   0.00239  -0.23962  -0.23614   2.70514
   A82        3.48541   0.00063  -0.01477   0.04480   0.02690   3.51231
    D1        0.92411  -0.00047  -0.00837   0.02836   0.02107   0.94518
    D2        3.05718  -0.00008  -0.00666   0.03382   0.02824   3.08541
    D3       -1.16294  -0.00020  -0.00721   0.03293   0.02679  -1.13615
    D4        3.00331  -0.00051  -0.00872   0.00711  -0.00253   3.00078
    D5       -1.14681  -0.00013  -0.00701   0.01257   0.00463  -1.14217
    D6        0.91626  -0.00025  -0.00756   0.01168   0.00319   0.91945
    D7       -1.16613  -0.00031  -0.00784   0.02781   0.01982  -1.14630
    D8        0.96694   0.00007  -0.00613   0.03327   0.02699   0.99393
    D9        3.03001  -0.00005  -0.00668   0.03238   0.02554   3.05555
   D10        1.81002  -0.00077  -0.00801  -0.18757  -0.19566   1.61436
   D11       -1.33786  -0.00102  -0.00726  -0.16374  -0.17088  -1.50873
   D12       -0.31571  -0.00061  -0.00754  -0.17583  -0.18397  -0.49968
   D13        2.81960  -0.00086  -0.00679  -0.15201  -0.15919   2.66041
   D14       -2.37693  -0.00044  -0.00842  -0.19568  -0.20431  -2.58124
   D15        0.75838  -0.00069  -0.00768  -0.17186  -0.17953   0.57885
   D16        0.42385   0.00029  -0.00059   0.10281   0.10234   0.52619
   D17        2.47102  -0.00034   0.00311   0.08789   0.09124   2.56227
   D18       -1.73547   0.00033   0.00074   0.11550   0.11530  -1.62017
   D19        2.57087   0.00070  -0.00165   0.06670   0.06477   2.63564
   D20       -1.66515   0.00007   0.00206   0.05177   0.05367  -1.61147
   D21        0.41154   0.00074  -0.00032   0.07938   0.07773   0.48927
   D22       -1.67490   0.00002  -0.00118   0.08895   0.08750  -1.58740
   D23        0.37226  -0.00061   0.00252   0.07403   0.07641   0.44867
   D24        2.44895   0.00007   0.00014   0.10163   0.10046   2.54942
   D25       -1.13791  -0.00039   0.00152   0.04145   0.04296  -1.09495
   D26        3.06664   0.00005   0.00181   0.04317   0.04496   3.11160
   D27        1.01391  -0.00011   0.00114   0.03551   0.03663   1.05054
   D28        3.00550  -0.00021   0.00072   0.03889   0.03963   3.04513
   D29        0.92686   0.00023   0.00101   0.04060   0.04163   0.96849
   D30       -1.12586   0.00007   0.00034   0.03295   0.03330  -1.09257
   D31        0.92798  -0.00029   0.00060   0.03733   0.03793   0.96591
   D32       -1.15066   0.00015   0.00089   0.03904   0.03993  -1.11073
   D33        3.07980  -0.00001   0.00021   0.03138   0.03160   3.11139
   D34        1.01765  -0.00039  -0.00259   0.04199   0.03939   1.05704
   D35       -1.10905  -0.00032  -0.00211   0.03942   0.03730  -1.07174
   D36        3.09932  -0.00037  -0.00229   0.03642   0.03413   3.13345
   D37       -3.09437   0.00043  -0.00099   0.03659   0.03561  -3.05876
   D38        1.06212   0.00050  -0.00051   0.03402   0.03352   1.09564
   D39       -1.01270   0.00045  -0.00069   0.03102   0.03035  -0.98235
   D40       -1.01977  -0.00005  -0.00155   0.04010   0.03854  -0.98123
   D41        3.13672   0.00002  -0.00107   0.03752   0.03645  -3.11001
   D42        1.06190  -0.00003  -0.00125   0.03453   0.03328   1.09518
   D43        0.04730  -0.00010   0.01143   0.17842   0.19020   0.23751
   D44       -3.08813   0.00015   0.01070   0.15511   0.16576  -2.92237
   D45        0.01215  -0.00091  -0.00463  -0.10390  -0.10878  -0.09663
   D46       -3.13554  -0.00115  -0.00391  -0.08085  -0.08452   3.06313
   D47        0.16251   0.00057  -0.00853  -0.09303  -0.10215   0.06036
   D48        2.96029  -0.00006   0.00624  -0.13783  -0.12905   2.83124
   D49       -1.63392   0.00042  -0.00071  -0.09935  -0.10338  -1.73730
   D50       -3.00753  -0.00009   0.00770  -0.16875  -0.16168   3.11398
   D51        1.21146  -0.00017   0.00609  -0.10536  -0.10324   1.10822
   D52       -0.83850  -0.00006   0.00859  -0.08229  -0.06429  -0.90279
   D53       -0.32923  -0.00072   0.00417  -0.00443   0.00102  -0.32820
   D54        3.01268   0.00083   0.00178   0.23519   0.23716  -3.03334
   D55        1.32000   0.00015   0.00625   0.12369   0.13070   1.45070
   D56       -2.48674  -0.00048   0.00296   0.01688   0.02008  -2.46666
   D57        0.85517   0.00107   0.00057   0.25650   0.25622   1.11139
   D58       -0.83751   0.00039   0.00504   0.14500   0.14975  -0.68776
   D59        1.77482  -0.00068   0.00303   0.00115   0.00471   1.77952
   D60       -1.16646   0.00087   0.00064   0.24077   0.24084  -0.92561
   D61       -2.85914   0.00019   0.00510   0.12927   0.13438  -2.72476
   D62        2.82778   0.00018  -0.00327   0.17691   0.17257   3.00034
   D63        0.55007   0.00027   0.00117   0.19004   0.19343   0.74351
   D64       -1.44021   0.00013  -0.00054   0.16504   0.16301  -1.27720
   D65       -3.12480  -0.00026   0.01609  -0.01724  -0.00244  -3.12724
   D66        1.03706  -0.00070   0.01558  -0.00855   0.00656   1.04362
   D67       -1.00694  -0.00071   0.01685  -0.00661   0.00742  -0.99952
   D68        0.37944   0.00051   0.00017   0.05311   0.05325   0.43269
   D69       -1.74188   0.00007  -0.00033   0.06179   0.06225  -1.67963
   D70        2.49730   0.00006   0.00093   0.06373   0.06311   2.56041
   D71       -1.29210   0.00012   0.00746   0.03254   0.03947  -1.25264
   D72        2.86976  -0.00033   0.00695   0.04122   0.04847   2.91823
   D73        0.82576  -0.00034   0.00822   0.04317   0.04933   0.87509
   D74        3.04570   0.00070  -0.00193   0.15290   0.14860  -3.08889
   D75       -0.26679  -0.00072  -0.00155  -0.06424  -0.06550  -0.33230
   D76        1.35112  -0.00008  -0.00227   0.03032   0.02801   1.37912
   D77       -1.07625   0.00006   0.00024   0.02320   0.02343  -1.05281
   D78       -3.13588   0.00004   0.00018   0.02403   0.02421  -3.11167
   D79        0.90476   0.00000   0.00021   0.02376   0.02397   0.92873
   D80        3.08841   0.00002   0.00032   0.02324   0.02356   3.11197
   D81        1.02878   0.00000   0.00027   0.02406   0.02433   1.05311
   D82       -1.21376  -0.00004   0.00030   0.02380   0.02410  -1.18966
   D83        1.00077   0.00002   0.00025   0.02334   0.02359   1.02436
   D84       -1.05887   0.00000   0.00020   0.02416   0.02436  -1.03450
   D85        2.98178  -0.00004   0.00023   0.02390   0.02413   3.00591
   D86       -3.08648   0.00010  -0.00020   0.03625   0.03606  -3.05042
   D87        1.07310   0.00004  -0.00013   0.03508   0.03495   1.10805
   D88       -1.00791   0.00002  -0.00026   0.03423   0.03398  -0.97394
   D89       -1.03771   0.00009  -0.00014   0.03590   0.03577  -1.00194
   D90        3.12187   0.00004  -0.00007   0.03473   0.03466  -3.12665
   D91        1.04086   0.00001  -0.00020   0.03388   0.03368   1.07454
   D92        1.20579  -0.00004  -0.00025   0.03240   0.03215   1.23793
   D93       -0.91782  -0.00010  -0.00018   0.03122   0.03104  -0.88678
   D94       -2.99883  -0.00012  -0.00031   0.03038   0.03006  -2.96877
   D95       -0.76539   0.00009   0.00110   0.03362   0.03435  -0.73104
   D96       -2.93157   0.00005   0.00099   0.03719   0.03854  -2.89303
   D97        1.30562  -0.00008   0.00128   0.03112   0.03238   1.33801
   D98       -2.78071   0.00016   0.00108   0.03394   0.03466  -2.74605
   D99        1.33630   0.00012   0.00097   0.03752   0.03885   1.37515
   D100      -0.70969  -0.00001   0.00126   0.03144   0.03269  -0.67700
   D101       1.27051   0.00024   0.00118   0.03574   0.03657   1.30708
   D102      -0.89566   0.00020   0.00107   0.03931   0.04075  -0.85491
   D103      -2.94165   0.00007   0.00136   0.03324   0.03460  -2.90706
   D104      -3.09423   0.00019   0.00031   0.00620   0.00662  -3.08761
   D105       0.00636   0.00020   0.00040   0.00560   0.00589   0.01225
   D106      -2.67004  -0.00018   0.00122  -0.03648  -0.03584  -2.70589
   D107      -0.54460   0.00011   0.00089  -0.05782  -0.05698  -0.60159
   D108       1.49397  -0.00009   0.00268  -0.07783  -0.07469   1.41929
   D109      -0.41718  -0.00033   0.00107  -0.03978  -0.03932  -0.45650
   D110       1.70826  -0.00004   0.00074  -0.06112  -0.06046   1.64780
   D111      -2.53635  -0.00024   0.00253  -0.08113  -0.07816  -2.61451
   D112       1.52654  -0.00029   0.00103  -0.03801  -0.03763   1.48890
   D113      -2.63121   0.00000   0.00069  -0.05935  -0.05877  -2.68998
   D114      -0.59263  -0.00020   0.00249  -0.07936  -0.07647  -0.66911
   D115      -0.73800  -0.00009  -0.00244  -0.01725  -0.01972  -0.75773
   D116       2.44455  -0.00011  -0.00251  -0.01683  -0.01922   2.42533
   D117      -2.95573  -0.00032  -0.00268  -0.01770  -0.02045  -2.97618
   D118       0.22682  -0.00034  -0.00276  -0.01728  -0.01995   0.20687
   D119       1.34979   0.00002  -0.00266  -0.01278  -0.01541   1.33438
   D120      -1.75084   0.00000  -0.00274  -0.01236  -0.01491  -1.76575
   D121      -3.00736   0.00071   0.00275   0.06386   0.06648  -2.94088
   D122       0.09067   0.00071   0.00282   0.06319   0.06571   0.15638
         Item               Value     Threshold  Converged?
 Maximum Force            0.001943     0.000450     NO 
 RMS     Force            0.000447     0.000300     NO 
 Maximum Displacement     1.054825     0.001800     NO 
 RMS     Displacement     0.211624     0.001200     NO 
 Predicted change in Energy=-1.583439D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 19 20:16:17 2021, MaxMem=  4294967296 cpu:        56.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.833690   -0.225225   -0.739383
      2          6           0        3.690984    0.790325    0.054859
      3          6           0        4.909262    0.140812    0.703664
      4          1           0        4.647581   -0.611431    1.439341
      5          1           0        5.483940    0.903293    1.217391
      6          1           0        5.563863   -0.308533   -0.040674
      7          6           0        4.138857    1.925934   -0.861388
      8          1           0        3.314502    2.484564   -1.292728
      9          1           0        4.754022    1.549441   -1.674273
     10          1           0        4.730814    2.633568   -0.291368
     11          6           0        2.442612   -1.401370    0.127452
     12          8           0        1.394458   -1.401138    0.740297
     13          7           0        1.568605    0.377410   -1.195319
     14          1           0        1.688904    1.365051   -1.355263
     15          1           0        1.299489   -0.019404   -2.083856
     16         29           0        0.071060    0.023439    0.191958
     17          1           0       -3.943363    1.327488   -1.523480
     18          1           0       -5.162988    1.941790    0.525299
     19          1           0       -5.537746    0.249089    0.827184
     20          6           0       -5.307609    0.973523    0.055032
     21          6           0       -4.083583    0.567219   -0.758256
     22          1           0       -4.528742   -1.557524   -0.745540
     23          6           0       -4.292103   -0.772665   -1.457638
     24          1           0       -3.424171   -1.086934   -2.031116
     25          8           0       -3.553851   -0.935971    1.681583
     26          6           0       -2.778579    0.623466    0.061124
     27          1           0       -6.167739    1.047839   -0.602620
     28          7           0       -1.573863    0.761374   -0.778564
     29          6           0       -2.528098   -0.538693    0.993220
     30          8           0       -1.426848   -1.034740    1.118775
     31          1           0       -3.303724   -1.643149    2.282736
     32          1           0       -5.122909   -0.697487   -2.150791
     33         17           0        0.349577    1.742180    1.852013
     34          1           0        3.053326    1.197094    0.835677
     35          1           0        3.415021   -0.585251   -1.581317
     36          8           0        3.238662   -2.421554    0.241998
     37          1           0        4.005821   -2.365170   -0.327773
     38          1           0       -2.810956    1.494248    0.711559
     39          1           0       -1.699817    0.258293   -1.645765
     40          1           0       -1.459629    1.729761   -1.033210
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548262   0.000000
     3  C    2.554284   1.525456   0.000000
     4  H    2.861153   2.190156   1.084236   0.000000
     5  H    3.482290   2.139844   1.084227   1.744462   0.000000
     6  H    2.819393   2.173543   1.088325   1.766851   1.748610
     7  C    2.519093   1.526338   2.495911   3.462712   2.678873
     8  H    2.807191   2.197311   3.467277   4.338949   3.675265
     9  H    2.776893   2.167073   2.768198   3.791476   3.051558
    10  H    3.460129   2.144450   2.689937   3.678627   2.416072
    11  C    1.512502   2.523337   2.965588   2.684576   3.968516
    12  O    2.375629   3.247517   3.838333   3.419811   4.718250
    13  N    1.473596   2.497586   3.849949   4.171251   4.628992
    14  H    2.053976   2.515369   4.013558   4.524385   4.608043
    15  H    2.050302   3.308929   4.563595   4.896236   5.409180
    16  Cu   2.925979   3.702804   4.866602   4.785767   5.578971
    17  H    6.996725   7.814279   9.205288   9.292041   9.826818
    18  H    8.381064   8.940918  10.233551  10.178491  10.719820
    19  H    8.529950   9.276792  10.448299  10.239927  11.047977
    20  C    8.267336   9.000458  10.271250  10.175175  10.854194
    21  C    6.962541   7.820155   9.120871   9.080301   9.775153
    22  H    7.482010   8.585857   9.698478   9.480174  10.495834
    23  C    7.182793   8.274072   9.495830   9.398747  10.273054
    24  H    6.447631   7.648583   8.856212   8.799054   9.688563
    25  O    6.867817   7.623251   8.587203   8.211424   9.234718
    26  C    5.732247   6.471718   7.729729   7.653255   8.347723
    27  H    9.092035   9.883977  11.190577  11.130764  11.793852
    28  N    4.516795   5.330483   6.679297   6.746115   7.335977
    29  C    5.643487   6.428358   7.473947   7.189901   8.143852
    30  O    4.718077   5.536695   6.457595   6.097593   7.178070
    31  H    6.986527   7.733768   8.551557   8.062196   9.210992
    32  H    8.094601   9.206693  10.463991  10.409559  11.243326
    33  Cl   4.093511   3.911623   4.967274   4.917583   5.241008
    34  H    2.133552   1.087081   2.139546   2.485321   2.477884
    35  H    1.084628   2.155328   2.825077   3.262554   3.785360
    36  O    2.439462   3.248966   3.093503   2.587514   4.128835
    37  H    2.474405   3.194163   2.856574   2.571021   3.905793
    38  H    6.076500   6.572822   7.837960   7.784171   8.331290
    39  H    4.648440   5.677668   7.015236   7.110820   7.760158
    40  H    4.726615   5.347453   6.790012   6.992331   7.345843
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.774357   0.000000
     8  H    3.798507   1.085211   0.000000
     9  H    2.603183   1.086719   1.758478   0.000000
    10  H    3.068025   1.084473   1.740938   1.757355   0.000000
    11  C    3.311309   3.863419   4.228189   4.158860   4.657468
    12  O    4.380369   4.600709   4.787320   5.081607   5.336146
    13  N    4.214950   3.019210   2.738200   3.427817   3.988351
    14  H    4.420897   2.561400   1.974788   3.087185   3.463268
    15  H    4.737412   3.652503   3.309987   3.816127   4.693108
    16  Cu   5.507740   4.612591   4.333745   5.267032   5.362806
    17  H    9.760257   8.131345   7.353140   8.701523   8.858064
    18  H   10.974954   9.404652   8.687213  10.165586   9.951524
    19  H   11.149432   9.964925   9.373029  10.670927  10.600954
    20  C   10.947224   9.538481   8.856664  10.225389  10.180653
    21  C    9.713653   8.334582   7.661170   8.939077   9.065395
    22  H   10.193993   9.342118   8.840496   9.832878  10.174032
    23  C    9.968113   8.872375   8.276302   9.341921   9.714713
    24  H    9.238643   8.224660   7.662280   8.600038   9.130862
    25  O    9.300137   8.592726   8.229268   9.298375   9.234166
    26  C    8.394958   7.099181   6.513236   7.785185   7.781758
    27  H   11.823113  10.347170   9.615265  10.985667  11.017707
    28  N    7.255089   5.830800   5.208633   6.439369   6.594803
    29  C    8.160988   7.345899   6.964310   8.031506   8.025286
    30  O    7.123323   6.607852   6.378186   7.258255   7.304916
    31  H    9.263559   8.832660   8.580377   9.527739   9.458865
    32  H   10.900044   9.712116   9.058235  10.140489  10.566421
    33  Cl   5.914091   4.664220   4.385352   5.645439   4.958215
    34  H    3.055765   2.142338   2.501179   3.052272   2.479446
    35  H    2.658510   2.710772   3.084988   2.521602   3.708918
    36  O    3.154571   4.574764   5.141121   4.662319   5.297665
    37  H    2.596088   4.326201   4.992893   4.206786   5.051170
    38  H    8.599620   7.138656   6.520669   7.932473   7.692998
    39  H    7.460472   6.122613   5.497664   6.581786   6.987800
    40  H    7.380326   5.604556   4.840393   6.249235   6.299904
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214169   0.000000
    13  N    2.382786   2.634420   0.000000
    14  H    3.227941   3.482796   1.007714   0.000000
    15  H    2.847181   3.145480   1.009644   1.612206   0.000000
    16  Cu   2.767399   2.020266   2.071829   2.609834   2.586543
    17  H    7.138131   6.407996   5.602868   5.634904   5.442025
    18  H    8.317460   7.363524   7.121949   7.128644   7.239999
    19  H    8.179226   7.126447   7.389669   7.631049   7.435995
    20  C    8.106249   7.143269   7.014346   7.147966   7.015304
    21  C    6.873939   6.010741   5.672238   5.857863   5.574837
    22  H    7.027537   6.108721   6.412794   6.897270   6.174560
    23  C    6.947242   6.128856   5.978243   6.352382   5.676747
    24  H    6.259187   5.567642   5.269789   5.710740   4.843074
    25  O    6.212043   5.058474   6.020057   6.481019   6.210759
    26  C    5.600464   4.687700   4.531800   4.744945   4.652404
    27  H    8.981635   8.061497   7.787926   7.898983   7.687168
    28  N    4.650849   3.974208   3.193153   3.367886   3.251086
    29  C    5.118761   4.024205   4.734124   5.188710   4.938469
    30  O    4.011217   2.870063   4.040042   4.646264   4.326738
    31  H    6.141993   4.950818   6.318158   6.871000   6.549293
    32  H    7.932398   7.164467   6.844318   7.161545   6.458442
    33  Cl   4.151724   3.494014   3.554555   3.496089   4.415493
    34  H    2.761625   3.084112   2.645982   2.586517   3.616556
    35  H    2.128737   3.184059   2.117773   2.614241   2.246821
    36  O    1.299074   2.165788   3.562186   4.392194   3.865270
    37  H    1.892027   2.981501   3.770199   4.509810   3.988819
    38  H    6.027086   5.105839   4.905514   4.953502   5.196273
    39  H    4.801926   4.245178   3.301465   3.576693   3.043826
    40  H    5.136010   4.592784   3.320442   3.185905   3.431642
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.556190   0.000000
    18  H    5.584483   2.462183   0.000000
    19  H    5.649171   3.038194   1.759777   0.000000
    20  C    5.463652   2.116166   1.086097   1.083507   0.000000
    21  C    4.296471   1.087768   2.168427   2.174722   1.524717
    22  H    4.953436   3.044857   3.776572   2.599116   2.766541
    23  C    4.732034   2.129929   3.472570   2.795714   2.523607
    24  H    4.288546   2.521247   4.328037   3.797635   3.484944
    25  O    4.034777   3.943018   3.493969   2.463778   3.060637
    26  C    2.915064   2.088860   2.763845   2.887907   2.553149
    27  H    6.372077   2.423640   1.755241   1.754775   1.085289
    28  N    2.047495   2.547531   3.996905   4.307346   3.831546
    29  C    2.777343   3.437933   3.648889   3.115469   3.300405
    30  O    2.054863   4.346778   4.813594   4.316563   4.497218
    31  H    4.305582   4.870431   4.404229   3.269564   3.978089
    32  H    5.743303   2.425979   3.758836   3.152211   2.773454
    33  Cl   2.405707   5.476792   5.673481   6.159559   5.985292
    34  H    3.268907   7.384868   8.255830   8.643223   8.400275
    35  H    3.833677   7.603140   9.187274   9.308546   9.010643
    36  O    4.001774   8.291786   9.471365   9.192394   9.197839
    37  H    4.632269   8.846184  10.165860   9.962326   9.901181
    38  H    3.277085   2.511086   2.401466   2.999862   2.633526
    39  H    2.562887   2.488299   4.420547   4.565661   4.052213
    40  H    2.599150   2.563420   4.023527   4.720645   4.069781
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170913   0.000000
    23  C    1.525747   1.085857   0.000000
    24  H    2.188885   1.759045   1.086715   0.000000
    25  O    2.914276   2.688432   3.228993   3.718029   0.000000
    26  C    1.541940   2.910412   2.558627   2.778439   2.378818
    27  H    2.144510   3.081339   2.750145   3.758326   3.998186
    28  N    2.517300   3.756287   3.194252   2.899788   3.585199
    29  C    2.590413   2.839698   3.028723   3.201582   1.297629
    30  O    3.625983   3.656599   3.862159   3.730125   2.202418
    31  H    3.839471   3.267791   3.965481   4.351230   0.961275
    32  H    2.149147   1.751407   1.084597   1.746912   4.148000
    33  Cl   5.277020   6.436873   6.230845   6.109317   4.736906
    34  H    7.339811   8.220458   7.943209   7.442664   6.994305
    35  H    7.631165   8.046565   7.710395   6.872304   7.702901
    36  O    7.971733   7.877458   7.894303   7.165306   7.100534
    37  H    8.615258   8.582866   8.524566   7.729169   7.951651
    38  H    2.153907   3.793052   3.469598   3.815862   2.720074
    39  H    2.562313   3.480002   2.796107   2.220704   3.991861
    40  H    2.883095   4.506490   3.803312   3.576173   4.343039
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479519   0.000000
    28  N    1.474935   4.606160   0.000000
    29  C    1.510681   4.279109   2.395820   0.000000
    30  O    2.386514   5.456774   2.616779   1.214322   0.000000
    31  H    3.216968   4.875375   4.259778   1.866620   2.290770
    32  H    3.483298   2.556299   4.075170   4.079591   4.946177
    33  Cl   3.774144   6.998766   3.403165   3.771063   3.377072
    34  H    5.911015   9.333756   4.920011   5.847227   5.013302
    35  H    6.520682   9.770062   5.229415   6.476964   5.562035
    36  O    6.746262  10.061334   5.859435   6.112693   4.945602
    37  H    7.423697  10.734314   6.411815   6.911812   5.777235
    38  H    1.087371   3.632401   2.070741   2.071760   2.911591
    39  H    2.051962   4.655519   1.010443   2.878451   3.064168
    40  H    2.039873   4.776685   1.007802   3.223961   3.503509
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.884657   0.000000
    33  Cl   4.999258   7.205728   0.000000
    34  H    7.111473   8.908381   2.939442   0.000000
    35  H    7.822505   8.557637   5.157678   3.024803   0.000000
    36  O    6.897343   8.866437   5.317485   3.671705   2.593759
    37  H    7.795224   9.457181   5.915228   3.866599   2.255776
    38  H    3.543259   4.282742   3.369135   5.873118   6.953013
    39  H    4.649852   3.589725   4.316988   5.443461   5.184331
    40  H    5.076682   4.534329   3.405567   4.913577   5.424197
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957263   0.000000
    38  H    7.221625   7.902137   0.000000
    39  H    5.927377   6.416694   2.884301   0.000000
    40  H    6.397930   6.865657   2.219407   1.611872   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.50D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.846457    0.223678   -0.939984
      2          6           0       -3.700008   -0.728617   -0.067230
      3          6           0       -4.919092   -0.033285    0.530568
      4          1           0       -4.658373    0.774970    1.204598
      5          1           0       -5.491072   -0.754577    1.103389
      6          1           0       -5.575881    0.354686   -0.245678
      7          6           0       -4.146162   -1.933679   -0.890928
      8          1           0       -3.320940   -2.522344   -1.278439
      9          1           0       -4.763419   -1.623613   -1.729862
     10          1           0       -4.735489   -2.595923   -0.266261
     11          6           0       -2.457271    1.465136   -0.168635
     12          8           0       -1.408283    1.515569    0.440699
     13          7           0       -1.580426   -0.409684   -1.349256
     14          1           0       -1.698361   -1.407121   -1.431092
     15          1           0       -1.313563   -0.083079   -2.266587
     16         29           0       -0.081917    0.055700    0.003654
     17          1           0        3.933553   -1.368788   -1.610563
     18          1           0        5.157579   -1.817528    0.478153
     19          1           0        5.528323   -0.105439    0.645823
     20          6           0        5.299025   -0.888752   -0.066799
     21          6           0        4.072831   -0.550519   -0.907516
     22          1           0        4.512452    1.569787   -1.062107
     23          6           0        4.276892    0.730927   -1.710112
     24          1           0        3.407359    0.997099   -2.305101
     25          8           0        3.542506    1.137995    1.407798
     26          6           0        2.769100   -0.545615   -0.084205
     27          1           0        6.158447   -1.012249   -0.717949
     28          7           0        1.563602   -0.751940   -0.908608
     29          6           0        2.516855    0.685412    0.754307
     30          8           0        1.414486    1.187023    0.842313
     31          1           0        3.291353    1.889500    1.952054
     32          1           0        5.106944    0.603715   -2.396539
     33         17           0       -0.353671   -1.528296    1.793774
     34          1           0       -3.060222   -1.071325    0.742073
     35          1           0       -3.429878    0.515136   -1.806639
     36          8           0       -3.255828    2.489167   -0.133170
     37          1           0       -4.023615    2.386371   -0.695565
     38          1           0        2.804642   -1.362641    0.632442
     39          1           0        1.687055   -0.318080   -1.812776
     40          1           0        1.451552   -1.737591   -1.086374
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6853867      0.1711731      0.1650553
 Leave Link  202 at Mon Jul 19 20:16:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2165.0116227982 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2765
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.56D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     192
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    367.848 Ang**2
 GePol: Cavity volume                                =    400.635 Ang**3
 Leave Link  301 at Mon Jul 19 20:16:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.41D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 19 20:16:18 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 19 20:16:18 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.978772   -0.204920    0.000748    0.003516 Ang= -23.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74844540390    
 Leave Link  401 at Mon Jul 19 20:16:24 2021, MaxMem=  4294967296 cpu:        95.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22935675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2542    477.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    303.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.96D-12 for   2258   2190.
 E= -2904.92636431524    
 DIIS: error= 6.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.92636431524     IErMin= 1 ErrMin= 6.84D-03
 ErrMax= 6.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-01 BMatP= 4.52D-01
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.450 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.44D-03 MaxDP=3.94D-01              OVMax= 6.44D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.43D-03    CP:  9.93D-01
 E= -2905.08890758916     Delta-E=       -0.162543273917 Rises=F Damp=F
 DIIS: error= 1.54D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08890758916     IErMin= 2 ErrMin= 1.54D-03
 ErrMax= 1.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 4.52D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
 Coeff-Com: -0.932D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.917D-01 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.09D-04 MaxDP=1.55D-01 DE=-1.63D-01 OVMax= 1.87D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.61D-04    CP:  9.98D-01  1.05D+00
 E= -2905.09442524686     Delta-E=       -0.005517657699 Rises=F Damp=F
 DIIS: error= 1.52D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09442524686     IErMin= 3 ErrMin= 1.52D-03
 ErrMax= 1.52D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-03 BMatP= 1.44D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02
 Coeff-Com: -0.615D-01 0.487D+00 0.575D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-01 0.479D+00 0.581D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.22D-04 MaxDP=1.05D-01 DE=-5.52D-03 OVMax= 9.69D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.33D-04    CP:  1.01D+00  1.07D+00  1.01D+00
 E= -2905.09574968503     Delta-E=       -0.001324438173 Rises=F Damp=F
 DIIS: error= 3.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09574968503     IErMin= 4 ErrMin= 3.90D-04
 ErrMax= 3.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-04 BMatP= 7.45D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
 Coeff-Com: -0.390D-02-0.259D-01 0.207D+00 0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.388D-02-0.258D-01 0.206D+00 0.823D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.15D-05 MaxDP=3.01D-02 DE=-1.32D-03 OVMax= 3.77D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.18D-05    CP:  1.01D+00  1.07D+00  1.07D+00  1.15D+00
 E= -2905.09591201757     Delta-E=       -0.000162332535 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09591201757     IErMin= 5 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 6.85D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.289D-02-0.489D-01 0.495D-01 0.363D+00 0.634D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.289D-02-0.488D-01 0.495D-01 0.362D+00 0.635D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.89D-05 MaxDP=1.69D-02 DE=-1.62D-04 OVMax= 1.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.02D-05    CP:  1.01D+00  1.07D+00  1.06D+00  1.05D+00  8.73D-01
 E= -2905.09593931035     Delta-E=       -0.000027292782 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09593931035     IErMin= 6 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 8.83D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.130D-02-0.118D-01-0.133D-01-0.192D-02 0.212D+00 0.814D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.130D-02-0.118D-01-0.133D-01-0.192D-02 0.212D+00 0.814D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.68D-03 DE=-2.73D-05 OVMax= 1.61D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.71D-06    CP:  1.01D+00  1.07D+00  1.07D+00  1.06D+00  9.07D-01
                    CP:  1.11D+00
 E= -2905.09595266758     Delta-E=       -0.000013357229 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09595266758     IErMin= 7 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 1.53D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.888D-04 0.610D-02-0.152D-01-0.773D-01-0.671D-01 0.295D+00
 Coeff-Com:  0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.886D-04 0.609D-02-0.152D-01-0.772D-01-0.670D-01 0.295D+00
 Coeff:      0.859D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=9.64D-04 DE=-1.34D-05 OVMax= 1.64D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.46D-06    CP:  1.01D+00  1.07D+00  1.06D+00  1.07D+00  9.76D-01
                    CP:  1.27D+00  1.23D+00
 E= -2905.09596379684     Delta-E=       -0.000011129263 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09596379684     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-06 BMatP= 8.00D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.582D-03 0.808D-02-0.204D-02-0.374D-01-0.111D+00-0.186D+00
 Coeff-Com:  0.344D+00 0.986D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.581D-03 0.807D-02-0.203D-02-0.374D-01-0.111D+00-0.186D+00
 Coeff:      0.343D+00 0.986D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=1.48D-03 DE=-1.11D-05 OVMax= 2.01D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  9.98D-01
                    CP:  1.39D+00  1.49D+00  1.73D+00
 E= -2905.09597551704     Delta-E=       -0.000011720196 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09597551704     IErMin= 9 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 5.83D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com: -0.345D-03-0.194D-02 0.193D-01 0.741D-01-0.227D-02-0.552D+00
 Coeff-Com: -0.778D+00 0.659D+00 0.158D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.345D-03-0.193D-02 0.193D-01 0.740D-01-0.227D-02-0.551D+00
 Coeff:     -0.777D+00 0.658D+00 0.158D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.60D-03 DE=-1.17D-05 OVMax= 4.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.15D-06    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.04D+00
                    CP:  1.51D+00  2.04D+00  3.00D+00  3.00D+00
 E= -2905.09599594460     Delta-E=       -0.000020427557 Rises=F Damp=F
 DIIS: error= 7.60D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09599594460     IErMin=10 ErrMin= 7.60D-05
 ErrMax= 7.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 4.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-03-0.128D-01 0.117D-01 0.879D-01 0.161D+00-0.518D-01
 Coeff-Com: -0.836D+00-0.995D+00 0.943D+00 0.169D+01
 Coeff:      0.675D-03-0.128D-01 0.117D-01 0.879D-01 0.161D+00-0.518D-01
 Coeff:     -0.836D+00-0.995D+00 0.943D+00 0.169D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.48D-03 DE=-2.04D-05 OVMax= 6.69D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.10D+00
                    CP:  1.63D+00  2.82D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09601205554     Delta-E=       -0.000016110946 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09601205554     IErMin=11 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 2.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-03-0.324D-02-0.934D-03 0.880D-02 0.439D-01 0.111D+00
 Coeff-Com: -0.427D-01-0.409D+00-0.169D+00 0.516D+00 0.945D+00
 Coeff:      0.262D-03-0.324D-02-0.934D-03 0.880D-02 0.439D-01 0.111D+00
 Coeff:     -0.427D-01-0.409D+00-0.169D+00 0.516D+00 0.945D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.31D-06 MaxDP=1.02D-03 DE=-1.61D-05 OVMax= 1.71D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.66D+00  2.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00
 E= -2905.09601325796     Delta-E=       -0.000001202421 Rises=F Damp=F
 DIIS: error= 7.38D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09601325796     IErMin=12 ErrMin= 7.38D-06
 ErrMax= 7.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 3.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-04 0.138D-02-0.207D-02-0.126D-01-0.166D-01 0.286D-01
 Coeff-Com:  0.149D+00 0.409D-01-0.165D+00-0.201D+00 0.250D+00 0.927D+00
 Coeff:     -0.440D-04 0.138D-02-0.207D-02-0.126D-01-0.166D-01 0.286D-01
 Coeff:      0.149D+00 0.409D-01-0.165D+00-0.201D+00 0.250D+00 0.927D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=3.47D-04 DE=-1.20D-06 OVMax= 4.48D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.38D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.67D+00  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.20D+00
 E= -2905.09601337402     Delta-E=       -0.000000116058 Rises=F Damp=F
 DIIS: error= 4.95D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09601337402     IErMin=13 ErrMin= 4.95D-06
 ErrMax= 4.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-04 0.858D-03-0.358D-03-0.462D-02-0.110D-01-0.121D-01
 Coeff-Com:  0.513D-01 0.538D-01 0.598D-02-0.146D+00-0.642D-01 0.268D+00
 Coeff-Com:  0.858D+00
 Coeff:     -0.531D-04 0.858D-03-0.358D-03-0.462D-02-0.110D-01-0.121D-01
 Coeff:      0.513D-01 0.538D-01 0.598D-02-0.146D+00-0.642D-01 0.268D+00
 Coeff:      0.858D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=7.43D-05 DE=-1.16D-07 OVMax= 1.49D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.21D+00  1.29D+00
 E= -2905.09601340667     Delta-E=       -0.000000032648 Rises=F Damp=F
 DIIS: error= 5.18D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09601340667     IErMin=13 ErrMin= 4.95D-06
 ErrMax= 5.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 2.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-05-0.226D-03 0.384D-03 0.215D-02 0.212D-02-0.614D-02
 Coeff-Com: -0.240D-01-0.364D-02 0.304D-01 0.239D-01-0.440D-01-0.143D+00
 Coeff-Com:  0.125D+00 0.104D+01
 Coeff:      0.720D-05-0.226D-03 0.384D-03 0.215D-02 0.212D-02-0.614D-02
 Coeff:     -0.240D-01-0.364D-02 0.304D-01 0.239D-01-0.440D-01-0.143D+00
 Coeff:      0.125D+00 0.104D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.37D-07 MaxDP=6.56D-05 DE=-3.26D-08 OVMax= 1.02D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.23D+00  1.34D+00  1.25D+00
 E= -2905.09601343284     Delta-E=       -0.000000026175 Rises=F Damp=F
 DIIS: error= 4.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09601343284     IErMin=15 ErrMin= 4.87D-06
 ErrMax= 4.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04-0.352D-03 0.182D-03 0.194D-02 0.428D-02 0.463D-02
 Coeff-Com: -0.217D-01-0.175D-01-0.525D-02 0.618D-01 0.159D-01-0.118D+00
 Coeff-Com: -0.414D+00 0.117D+00 0.137D+01
 Coeff:      0.216D-04-0.352D-03 0.182D-03 0.194D-02 0.428D-02 0.463D-02
 Coeff:     -0.217D-01-0.175D-01-0.525D-02 0.618D-01 0.159D-01-0.118D+00
 Coeff:     -0.414D+00 0.117D+00 0.137D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.24D-07 MaxDP=6.77D-05 DE=-2.62D-08 OVMax= 1.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.24D+00  1.45D+00  1.81D+00  1.97D+00
 E= -2905.09601346688     Delta-E=       -0.000000034033 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09601346688     IErMin=16 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-05 0.408D-04-0.295D-03-0.128D-02 0.328D-03 0.930D-02
 Coeff-Com:  0.145D-01-0.747D-02-0.356D-01 0.124D-01 0.492D-01 0.101D+00
 Coeff-Com: -0.473D+00-0.122D+01 0.912D+00 0.164D+01
 Coeff:      0.524D-05 0.408D-04-0.295D-03-0.128D-02 0.328D-03 0.930D-02
 Coeff:      0.145D-01-0.747D-02-0.356D-01 0.124D-01 0.492D-01 0.101D+00
 Coeff:     -0.473D+00-0.122D+01 0.912D+00 0.164D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.28D-04 DE=-3.40D-08 OVMax= 3.00D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.28D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.13D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.26D+00  1.60D+00  2.93D+00  3.00D+00
                    CP:  2.66D+00
 E= -2905.09601352122     Delta-E=       -0.000000054340 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09601352122     IErMin=17 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 8.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.271D-03-0.278D-03-0.209D-02-0.288D-02 0.121D-02
 Coeff-Com:  0.213D-01 0.780D-02-0.892D-02-0.415D-01 0.589D-02 0.163D+00
 Coeff-Com:  0.151D+00-0.658D+00-0.854D+00 0.726D+00 0.149D+01
 Coeff:     -0.124D-04 0.271D-03-0.278D-03-0.209D-02-0.288D-02 0.121D-02
 Coeff:      0.213D-01 0.780D-02-0.892D-02-0.415D-01 0.589D-02 0.163D+00
 Coeff:      0.151D+00-0.658D+00-0.854D+00 0.726D+00 0.149D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.22D-04 DE=-5.43D-08 OVMax= 3.48D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.70D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.12D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.29D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -2905.09601355907     Delta-E=       -0.000000037853 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09601355907     IErMin=18 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 4.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-05 0.379D-04 0.575D-04 0.567D-04-0.958D-03-0.289D-02
 Coeff-Com: -0.337D-02 0.799D-02 0.983D-02-0.144D-01-0.203D-01 0.182D-01
 Coeff-Com:  0.313D+00 0.411D+00-0.854D+00-0.644D+00 0.615D+00 0.116D+01
 Coeff:     -0.404D-05 0.379D-04 0.575D-04 0.567D-04-0.958D-03-0.289D-02
 Coeff:     -0.337D-02 0.799D-02 0.983D-02-0.144D-01-0.203D-01 0.182D-01
 Coeff:      0.313D+00 0.411D+00-0.854D+00-0.644D+00 0.615D+00 0.116D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.94D-07 MaxDP=8.46D-05 DE=-3.79D-08 OVMax= 2.25D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.12D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.32D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00
 E= -2905.09601356962     Delta-E=       -0.000000010553 Rises=F Damp=F
 DIIS: error= 4.75D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09601356962     IErMin=19 ErrMin= 4.75D-07
 ErrMax= 4.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-05-0.660D-04 0.765D-04 0.534D-03 0.591D-03-0.142D-03
 Coeff-Com: -0.584D-02 0.109D-02-0.105D-02 0.112D-01-0.337D-02-0.378D-01
 Coeff-Com: -0.372D-01 0.175D+00 0.216D+00-0.194D+00-0.396D+00 0.206D-01
 Coeff-Com:  0.125D+01
 Coeff:      0.290D-05-0.660D-04 0.765D-04 0.534D-03 0.591D-03-0.142D-03
 Coeff:     -0.584D-02 0.109D-02-0.105D-02 0.112D-01-0.337D-02-0.378D-01
 Coeff:     -0.372D-01 0.175D+00 0.216D+00-0.194D+00-0.396D+00 0.206D-01
 Coeff:      0.125D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=4.32D-05 DE=-1.06D-08 OVMax= 6.78D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.01D+00  1.07D+00  1.06D+00  1.06D+00  1.12D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.33D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00  1.35D+00
 E= -2905.09601357066     Delta-E=       -0.000000001036 Rises=F Damp=F
 DIIS: error= 3.78D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357066     IErMin=20 ErrMin= 3.78D-07
 ErrMax= 3.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 3.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-05-0.263D-04 0.185D-04 0.166D-03 0.351D-03 0.229D-03
 Coeff-Com: -0.104D-02-0.163D-02-0.813D-03 0.561D-02 0.163D-02-0.165D-01
 Coeff-Com: -0.691D-01-0.189D-01 0.220D+00 0.561D-01-0.230D+00-0.198D+00
 Coeff-Com:  0.397D+00 0.854D+00
 Coeff:      0.145D-05-0.263D-04 0.185D-04 0.166D-03 0.351D-03 0.229D-03
 Coeff:     -0.104D-02-0.163D-02-0.813D-03 0.561D-02 0.163D-02-0.165D-01
 Coeff:     -0.691D-01-0.189D-01 0.220D+00 0.561D-01-0.230D+00-0.198D+00
 Coeff:      0.397D+00 0.854D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.45D-08 MaxDP=1.60D-05 DE=-1.04D-09 OVMax= 1.30D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09601357093     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 3.38D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357093     IErMin=20 ErrMin= 3.38D-07
 ErrMax= 3.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.219D-04-0.124D-03-0.364D-04 0.113D-03 0.187D-02
 Coeff-Com: -0.176D-02 0.860D-03-0.234D-02 0.219D-02 0.802D-02-0.951D-02
 Coeff-Com: -0.659D-01-0.111D-01 0.820D-01 0.758D-01-0.590D-01-0.327D+00
 Coeff-Com:  0.194D+00 0.111D+01
 Coeff:      0.104D-04-0.219D-04-0.124D-03-0.364D-04 0.113D-03 0.187D-02
 Coeff:     -0.176D-02 0.860D-03-0.234D-02 0.219D-02 0.802D-02-0.951D-02
 Coeff:     -0.659D-01-0.111D-01 0.820D-01 0.758D-01-0.590D-01-0.327D+00
 Coeff:      0.194D+00 0.111D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.97D-08 MaxDP=7.37D-06 DE=-2.67D-10 OVMax= 8.54D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00
 E= -2905.09601357104     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357104     IErMin=20 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 6.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-05-0.154D-04-0.421D-04 0.800D-04-0.103D-03 0.339D-03
 Coeff-Com: -0.162D-03-0.109D-02 0.463D-03 0.717D-02 0.324D-01 0.207D-01
 Coeff-Com: -0.109D+00-0.425D-01 0.107D+00 0.116D+00-0.167D+00-0.547D+00
 Coeff-Com: -0.195D+00 0.178D+01
 Coeff:     -0.326D-05-0.154D-04-0.421D-04 0.800D-04-0.103D-03 0.339D-03
 Coeff:     -0.162D-03-0.109D-02 0.463D-03 0.717D-02 0.324D-01 0.207D-01
 Coeff:     -0.109D+00-0.425D-01 0.107D+00 0.116D+00-0.167D+00-0.547D+00
 Coeff:     -0.195D+00 0.178D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.53D-08 MaxDP=1.10D-05 DE=-1.11D-10 OVMax= 1.32D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.00D+00  1.97D+00
 E= -2905.09601357125     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357125     IErMin=20 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-05-0.512D-04 0.980D-04-0.567D-03 0.131D-02-0.130D-02
 Coeff-Com:  0.838D-03-0.962D-03-0.131D-02 0.624D-02 0.281D-01-0.371D-02
 Coeff-Com: -0.342D-01-0.281D-01 0.314D-01 0.143D+00-0.139D+00-0.588D+00
 Coeff-Com:  0.175D+00 0.141D+01
 Coeff:      0.382D-05-0.512D-04 0.980D-04-0.567D-03 0.131D-02-0.130D-02
 Coeff:      0.838D-03-0.962D-03-0.131D-02 0.624D-02 0.281D-01-0.371D-02
 Coeff:     -0.342D-01-0.281D-01 0.314D-01 0.143D+00-0.139D+00-0.588D+00
 Coeff:      0.175D+00 0.141D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.12D-08 MaxDP=5.01D-06 DE=-2.15D-10 OVMax= 1.15D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  2.42D+00  1.38D+00
 E= -2905.09601357110     Delta-E=        0.000000000154 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09601357125     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 2.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04 0.409D-04 0.111D-03-0.298D-03-0.179D-03 0.125D-02
 Coeff-Com: -0.579D-03-0.607D-02-0.296D-01-0.178D-01 0.985D-01 0.391D-01
 Coeff-Com: -0.101D+00-0.103D+00 0.180D+00 0.460D+00 0.182D-01-0.154D+01
 Coeff-Com:  0.410D+00 0.160D+01
 Coeff:      0.402D-04 0.409D-04 0.111D-03-0.298D-03-0.179D-03 0.125D-02
 Coeff:     -0.579D-03-0.607D-02-0.296D-01-0.178D-01 0.985D-01 0.391D-01
 Coeff:     -0.101D+00-0.103D+00 0.180D+00 0.460D+00 0.182D-01-0.154D+01
 Coeff:      0.410D+00 0.160D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=7.98D-06 DE= 1.54D-10 OVMax= 1.40D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  2.71D+00  2.19D+00  1.67D+00
 E= -2905.09601357146     Delta-E=       -0.000000000365 Rises=F Damp=F
 DIIS: error= 8.09D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357146     IErMin=20 ErrMin= 8.09D-08
 ErrMax= 8.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03 0.410D-03-0.772D-03 0.900D-03-0.779D-03 0.841D-03
 Coeff-Com:  0.876D-03-0.291D-02-0.128D-01-0.277D-03 0.125D-01 0.164D-01
 Coeff-Com: -0.808D-02-0.693D-01 0.461D-01 0.274D+00-0.322D-01-0.728D+00
 Coeff-Com: -0.713D-01 0.157D+01
 Coeff:     -0.106D-03 0.410D-03-0.772D-03 0.900D-03-0.779D-03 0.841D-03
 Coeff:      0.876D-03-0.291D-02-0.128D-01-0.277D-03 0.125D-01 0.164D-01
 Coeff:     -0.808D-02-0.693D-01 0.461D-01 0.274D+00-0.322D-01-0.728D+00
 Coeff:     -0.713D-01 0.157D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.56D-08 MaxDP=3.32D-06 DE=-3.65D-10 OVMax= 9.95D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  2.80D+00  2.65D+00  2.20D+00  1.68D+00
 E= -2905.09601357149     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 2.40D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09601357149     IErMin=20 ErrMin= 2.40D-08
 ErrMax= 2.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.257D-03 0.226D-03-0.503D-03 0.620D-03 0.241D-02
 Coeff-Com:  0.407D-02-0.721D-02-0.198D-01 0.359D-02 0.316D-01 0.123D-01
 Coeff-Com: -0.823D-01-0.692D-01 0.143D+00 0.314D+00-0.382D+00-0.411D+00
 Coeff-Com:  0.507D+00 0.952D+00
 Coeff:      0.158D-03-0.257D-03 0.226D-03-0.503D-03 0.620D-03 0.241D-02
 Coeff:      0.407D-02-0.721D-02-0.198D-01 0.359D-02 0.316D-01 0.123D-01
 Coeff:     -0.823D-01-0.692D-01 0.143D+00 0.314D+00-0.382D+00-0.411D+00
 Coeff:      0.507D+00 0.952D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.91D-06 DE=-2.18D-11 OVMax= 3.35D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.43D-09    CP:  1.00D+00  2.79D+00  2.80D+00  2.35D+00  2.01D+00
                    CP:  1.33D+00
 E= -2905.09601357136     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09601357149     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03-0.200D-03-0.120D-03 0.335D-05 0.964D-03 0.336D-02
 Coeff-Com:  0.118D-02-0.102D-01-0.338D-02 0.104D-01 0.919D-02-0.186D-01
 Coeff-Com: -0.462D-01-0.740D-02 0.161D+00 0.335D-02-0.180D+00-0.140D+00
 Coeff-Com:  0.396D+00 0.821D+00
 Coeff:      0.193D-03-0.200D-03-0.120D-03 0.335D-05 0.964D-03 0.336D-02
 Coeff:      0.118D-02-0.102D-01-0.338D-02 0.104D-01 0.919D-02-0.186D-01
 Coeff:     -0.462D-01-0.740D-02 0.161D+00 0.335D-02-0.180D+00-0.140D+00
 Coeff:      0.396D+00 0.821D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.83D-09 MaxDP=4.13D-07 DE= 1.29D-10 OVMax= 1.07D-06

 Error on total polarization charges =  0.01643
 SCF Done:  E(UBHandHLYP) =  -2905.09601357     A.U. after   27 cycles
            NFock= 27  Conv=0.38D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900697164701D+03 PE=-1.120452301230D+04 EE= 3.233718211233D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Jul 19 20:29:24 2021, MaxMem=  4294967296 cpu:     12421.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.85367459D+02


 **** Warning!!: The largest beta MO coefficient is  0.85439294D+02

 Leave Link  801 at Mon Jul 19 20:29:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 19 20:29:26 2021, MaxMem=  4294967296 cpu:        24.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 19 20:29:26 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 19 20:43:51 2021, MaxMem=  4294967296 cpu:     13782.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.50D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.20D+01 5.89D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 8.82D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.14D-03 4.85D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.49D-05 6.57D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-07 4.31D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-09 3.17D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.87D-11 3.07D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.86D-13 2.21D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.55D-15 5.21D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.76D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 19 22:11:20 2021, MaxMem=  4294967296 cpu:     83826.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 19 22:11:39 2021, MaxMem=  4294967296 cpu:       305.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 19 22:11:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 19 22:21:40 2021, MaxMem=  4294967296 cpu:      9579.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.99077574D-01 1.02341498D+00-5.33420906D+00
 Polarizability= 2.47075610D+02-3.79332081D+00 2.06306057D+02
                 5.02491196D+00 1.82061451D+00 1.98953310D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000135118   -0.000167355    0.000139934
      2        6          -0.000404246   -0.000092382   -0.000417771
      3        6           0.000060584    0.000460689   -0.000000287
      4        1           0.000053150    0.000005488    0.000086510
      5        1           0.000021607   -0.000096899    0.000015016
      6        1          -0.000362649   -0.000209251    0.000159796
      7        6          -0.000026575    0.000258222    0.000012060
      8        1           0.000048863    0.000086068   -0.000096037
      9        1           0.000028424   -0.000023039    0.000085114
     10        1           0.000061958   -0.000020228    0.000015101
     11        6           0.000339998    0.000254522    0.000419260
     12        8           0.000674331   -0.001124186    0.000315774
     13        7          -0.000536043    0.000286397   -0.000076939
     14        1          -0.000328770   -0.000456953    0.000120149
     15        1           0.000046205    0.000344418   -0.000141205
     16       29          -0.000885030   -0.000965830   -0.000715216
     17        1           0.000057145    0.000084781   -0.000017684
     18        1          -0.000011893   -0.000061512    0.000028120
     19        1           0.000005819   -0.000021470    0.000006673
     20        6           0.000036184    0.000029909    0.000050809
     21        6          -0.000023159    0.000222261   -0.000158439
     22        1           0.000251908   -0.000035614    0.000082054
     23        6           0.000099279   -0.000071225   -0.000041315
     24        1           0.000120875   -0.000001316   -0.000205614
     25        8           0.000037725   -0.000189565   -0.000120403
     26        6          -0.000310116   -0.000244457    0.000163684
     27        1          -0.000000815    0.000013611    0.000031247
     28        7          -0.000101657    0.000443729   -0.000391899
     29        6          -0.000967936    0.000983235    0.000201863
     30        8           0.000843170   -0.000139456    0.000492990
     31        1           0.000034413   -0.000082233    0.000035474
     32        1           0.000001351    0.000052862   -0.000042560
     33       17           0.000127913    0.000434163    0.000544290
     34        1           0.000090168    0.000088528    0.000155161
     35        1          -0.000233710    0.000070478   -0.001665557
     36        8          -0.000344242   -0.000517729    0.000216706
     37        1           0.000661728    0.000179225    0.000515353
     38        1          -0.000114394   -0.000293099   -0.000022829
     39        1           0.000079410    0.000050903    0.000306111
     40        1           0.000733910    0.000464314   -0.000085499
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001665557 RMS     0.000359108
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 19 22:21:40 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001428704 RMS     0.000327947
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32795D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.22D-04 DEPred=-1.58D-03 R= 2.66D-01
 Trust test= 2.66D-01 RLast= 1.01D+00 DXMaxT set to 5.05D-01
 ITU=  0  1  0
     Eigenvalues ---   -0.00116   0.00021   0.00069   0.00157   0.00184
     Eigenvalues ---    0.00212   0.00247   0.00275   0.00329   0.00401
     Eigenvalues ---    0.00616   0.00750   0.01151   0.01337   0.01521
     Eigenvalues ---    0.01662   0.01982   0.02342   0.02968   0.03345
     Eigenvalues ---    0.03444   0.03489   0.03647   0.03732   0.03816
     Eigenvalues ---    0.03986   0.04065   0.04356   0.04402   0.04494
     Eigenvalues ---    0.04551   0.04705   0.04742   0.04766   0.04776
     Eigenvalues ---    0.04837   0.04877   0.04907   0.04942   0.04983
     Eigenvalues ---    0.04994   0.05100   0.05234   0.05332   0.05544
     Eigenvalues ---    0.05609   0.05917   0.05972   0.06314   0.07449
     Eigenvalues ---    0.07934   0.08977   0.12105   0.12623   0.12688
     Eigenvalues ---    0.12716   0.12997   0.13077   0.13195   0.13652
     Eigenvalues ---    0.14475   0.14669   0.15172   0.15221   0.15785
     Eigenvalues ---    0.15802   0.16176   0.16544   0.17378   0.17753
     Eigenvalues ---    0.18842   0.19072   0.19519   0.20223   0.21256
     Eigenvalues ---    0.22915   0.23993   0.24691   0.27546   0.27861
     Eigenvalues ---    0.30193   0.30565   0.31439   0.31516   0.31657
     Eigenvalues ---    0.31868   0.33541   0.34275   0.34929   0.34942
     Eigenvalues ---    0.35032   0.35159   0.35232   0.35254   0.35352
     Eigenvalues ---    0.35429   0.35470   0.35667   0.36138   0.36144
     Eigenvalues ---    0.36231   0.36285   0.36366   0.37050   0.46759
     Eigenvalues ---    0.46829   0.47745   0.47963   0.49755   0.50334
     Eigenvalues ---    0.54981   0.55816   0.81533   0.82092
 Eigenvalue     1 is  -1.16D-03 should be greater than     0.000000 Eigenvector:
                          D63       A82       D66       D65       D67
   1                   -0.26557   0.24972  -0.24112  -0.22950  -0.22865
                          D52       D60       D57       D61       D48
   1                   -0.22293  -0.22140  -0.21420  -0.20086  -0.20026
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.26737836D-03 EMin=-1.16164866D-03
 I=     1 Eig=   -1.16D-03 Dot1=  1.60D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.60D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.75D-05.
 Quintic linear search produced a step of -0.46152.
 Iteration  1 RMS(Cart)=  0.20074992 RMS(Int)=  0.00953264
 Iteration  2 RMS(Cart)=  0.02315262 RMS(Int)=  0.00174379
 Iteration  3 RMS(Cart)=  0.00023194 RMS(Int)=  0.00174141
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00174141
 ITry= 1 IFail=0 DXMaxC= 8.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92579   0.00010  -0.00002   0.00025   0.00023   2.92602
    R2        2.85822   0.00106   0.00494  -0.00066   0.00510   2.86331
    R3        2.78469  -0.00015  -0.00097  -0.00370  -0.00438   2.78031
    R4        2.04965   0.00114   0.00221   0.00013   0.00234   2.05199
    R5        2.88269  -0.00013  -0.00084   0.00042  -0.00041   2.88228
    R6        2.88436   0.00024   0.00100  -0.00027   0.00073   2.88509
    R7        2.05428   0.00010   0.00013   0.00029   0.00043   2.05471
    R8        2.04891   0.00005  -0.00051  -0.00022  -0.00074   2.04817
    R9        2.04889  -0.00005  -0.00018  -0.00005  -0.00023   2.04866
   R10        2.05664  -0.00025   0.00094  -0.00019   0.00075   2.05739
   R11        2.05075   0.00004  -0.00039  -0.00046  -0.00085   2.04990
   R12        2.05360  -0.00004   0.00002  -0.00008  -0.00006   2.05354
   R13        2.04936   0.00003   0.00000  -0.00002  -0.00002   2.04933
   R14        2.29445   0.00033  -0.00023   0.00120   0.00126   2.29570
   R15        2.45489   0.00053   0.00150  -0.00104   0.00046   2.45535
   R16        3.81775   0.00118  -0.00632  -0.02690  -0.03381   3.78394
   R17        1.90430  -0.00051   0.00013  -0.00039  -0.00026   1.90405
   R18        1.90795  -0.00003  -0.00056   0.00106   0.00051   1.90846
   R19        3.91519  -0.00057  -0.01604   0.03124   0.01496   3.93015
   R20        3.86920  -0.00045  -0.00375  -0.03027  -0.03670   3.83251
   R21        3.88313  -0.00009  -0.01759   0.05814   0.03789   3.92101
   R22        4.54613   0.00070   0.06484  -0.02384   0.04100   4.58713
   R23        2.05558   0.00008   0.00005  -0.00006  -0.00001   2.05557
   R24        2.05243  -0.00005  -0.00006  -0.00007  -0.00013   2.05229
   R25        2.04753   0.00001  -0.00021  -0.00021  -0.00042   2.04711
   R26        2.88130   0.00001   0.00010   0.00019   0.00029   2.88158
   R27        2.05090  -0.00001   0.00001  -0.00001   0.00001   2.05091
   R28        2.88324   0.00010  -0.00025  -0.00019  -0.00043   2.88281
   R29        2.91384  -0.00029  -0.00038  -0.00086  -0.00125   2.91260
   R30        2.05197   0.00002   0.00013  -0.00002   0.00012   2.05209
   R31        2.05359   0.00021  -0.00001   0.00051   0.00050   2.05409
   R32        2.04959   0.00003   0.00004  -0.00003   0.00001   2.04960
   R33        2.45216  -0.00002  -0.00005   0.00243   0.00237   2.45454
   R34        1.81655   0.00009   0.00015  -0.00025  -0.00010   1.81644
   R35        2.78722   0.00007  -0.00025   0.00158   0.00307   2.79029
   R36        2.85477   0.00017   0.00119   0.00180   0.00691   2.86169
   R37        2.05483  -0.00025  -0.00029  -0.00053  -0.00083   2.05401
   R38        1.90946  -0.00029  -0.00068  -0.00014  -0.00082   1.90864
   R39        1.90447   0.00055   0.00210   0.00026   0.00237   1.90684
   R40        2.29474   0.00110   0.00119  -0.00253   0.00040   2.29513
   R41        1.80896   0.00023  -0.00034   0.00016  -0.00018   1.80878
    A1        1.93824  -0.00015   0.01453  -0.00216   0.01184   1.95008
    A2        1.94533  -0.00072  -0.00426   0.00260  -0.00151   1.94382
    A3        1.89563   0.00046   0.00009  -0.00142  -0.00111   1.89453
    A4        1.84768   0.00047   0.00329  -0.00453  -0.00044   1.84724
    A5        1.90217   0.00014  -0.00774   0.00152  -0.00627   1.89590
    A6        1.93447  -0.00021  -0.00614   0.00401  -0.00259   1.93188
    A7        1.96180  -0.00007   0.00427  -0.00513  -0.00085   1.96095
    A8        1.92043   0.00013  -0.00108   0.00267   0.00156   1.92199
    A9        1.86409   0.00009  -0.00041   0.00282   0.00242   1.86651
   A10        1.91533   0.00001  -0.00426  -0.00090  -0.00517   1.91016
   A11        1.89894  -0.00013   0.00035   0.00132   0.00167   1.90062
   A12        1.90170  -0.00003   0.00125  -0.00061   0.00063   1.90233
   A13        1.97278   0.00003   0.00154   0.00124   0.00278   1.97556
   A14        1.90223   0.00016   0.00132   0.00121   0.00253   1.90476
   A15        1.94471  -0.00009  -0.00295  -0.00306  -0.00600   1.93871
   A16        1.86956  -0.00011  -0.00076   0.00006  -0.00070   1.86887
   A17        1.89945  -0.00008   0.00306  -0.00062   0.00244   1.90189
   A18        1.87089   0.00009  -0.00237   0.00131  -0.00106   1.86984
   A19        1.98089   0.00023   0.00122  -0.00036   0.00086   1.98175
   A20        1.93625  -0.00012  -0.00166   0.00132  -0.00034   1.93591
   A21        1.90723  -0.00006  -0.00030  -0.00115  -0.00145   1.90578
   A22        1.88707  -0.00003  -0.00046   0.00155   0.00109   1.88816
   A23        1.86259  -0.00004   0.00147  -0.00124   0.00022   1.86281
   A24        1.88625   0.00001  -0.00021  -0.00020  -0.00041   1.88584
   A25        2.10870  -0.00024   0.00455  -0.00056   0.00481   2.11351
   A26        2.09759   0.00082   0.00120   0.00233   0.00315   2.10074
   A27        2.07675  -0.00058  -0.00569  -0.00175  -0.00782   2.06893
   A28        2.01377  -0.00039   0.00374   0.00986   0.01405   2.02783
   A29        1.92563  -0.00007   0.00278   0.00123   0.00305   1.92867
   A30        1.91813   0.00017   0.00143   0.00356   0.00406   1.92218
   A31        1.92143  -0.00002   0.00941  -0.01047  -0.00085   1.92058
   A32        1.85181  -0.00005   0.00212   0.00227   0.00570   1.85751
   A33        1.93908  -0.00010  -0.00196   0.02680   0.02472   1.96380
   A34        1.90653   0.00008  -0.01447  -0.02326  -0.03747   1.86906
   A35        1.39867   0.00038   0.00016  -0.00515  -0.00478   1.39390
   A36        1.56277   0.00071   0.03195   0.00063   0.04305   1.60582
   A37        1.81384  -0.00024  -0.05862  -0.05773  -0.11383   1.70001
   A38        1.77392  -0.00143   0.00510  -0.01659  -0.00074   1.77318
   A39        1.82999   0.00027  -0.00837   0.10215   0.09387   1.92387
   A40        1.38346   0.00042   0.00841  -0.00299   0.01085   1.39431
   A41        1.73413  -0.00015  -0.04553  -0.03262  -0.07754   1.65659
   A42        1.71234  -0.00003  -0.01454   0.03824   0.02375   1.73609
   A43        1.89208  -0.00001  -0.00033  -0.00011  -0.00045   1.89163
   A44        1.94081   0.00003   0.00030   0.00047   0.00076   1.94157
   A45        1.88269  -0.00001  -0.00004  -0.00001  -0.00005   1.88264
   A46        1.95246  -0.00004   0.00040  -0.00017   0.00023   1.95269
   A47        1.88524   0.00000  -0.00002   0.00008   0.00005   1.88529
   A48        1.90843   0.00003  -0.00032  -0.00025  -0.00056   1.90787
   A49        1.86761  -0.00006  -0.00017  -0.00036  -0.00053   1.86708
   A50        1.88487  -0.00007   0.00021   0.00009   0.00030   1.88517
   A51        1.81237   0.00014  -0.00093   0.00036  -0.00058   1.81180
   A52        1.94852   0.00041   0.00037  -0.00007   0.00030   1.94882
   A53        1.96737   0.00002   0.00188   0.00124   0.00312   1.97050
   A54        1.97283  -0.00044  -0.00147  -0.00123  -0.00269   1.97013
   A55        1.94328  -0.00004   0.00008  -0.00042  -0.00034   1.94294
   A56        1.96786  -0.00002  -0.00017   0.00019   0.00002   1.96788
   A57        1.91428  -0.00002   0.00039   0.00036   0.00075   1.91503
   A58        1.88715  -0.00001  -0.00034  -0.00038  -0.00072   1.88642
   A59        1.87788   0.00013   0.00053   0.00025   0.00079   1.87866
   A60        1.86981  -0.00003  -0.00048   0.00000  -0.00048   1.86933
   A61        1.92974  -0.00002  -0.00028  -0.00133  -0.00161   1.92813
   A62        1.97378  -0.00078  -0.00222  -0.00338  -0.00686   1.96693
   A63        2.02655   0.00047   0.00124   0.00146   0.00233   2.02888
   A64        1.89851   0.00020  -0.00081   0.00094   0.00057   1.89908
   A65        1.86269   0.00017   0.00203   0.00183   0.00570   1.86838
   A66        1.86501   0.00036   0.00226  -0.00149   0.00078   1.86579
   A67        1.82546  -0.00039  -0.00237   0.00070  -0.00228   1.82319
   A68        1.93119   0.00002  -0.00014   0.01164   0.00733   1.93852
   A69        1.90446  -0.00005   0.00842  -0.00174   0.00780   1.91226
   A70        1.95521  -0.00036  -0.01728  -0.00903  -0.02455   1.93066
   A71        1.91796  -0.00014  -0.00103   0.00061   0.00027   1.91823
   A72        1.90316   0.00044   0.00573  -0.00116   0.00533   1.90849
   A73        1.85010   0.00009   0.00453  -0.00081   0.00374   1.85383
   A74        2.01724   0.00027   0.00152  -0.00321  -0.00246   2.01479
   A75        2.13763  -0.00018  -0.00273   0.00200  -0.00152   2.13611
   A76        2.12753  -0.00008   0.00122   0.00112   0.00389   2.13142
   A77        1.98677  -0.00035   0.00240  -0.01198  -0.01387   1.97290
   A78        1.97398   0.00044   0.00412   0.00073   0.00485   1.97884
   A79        3.17260  -0.00105   0.00526  -0.02175  -0.00552   3.16707
   A80        2.96144   0.00109   0.03211  -0.00452   0.03827   2.99971
   A81        2.70514   0.00074   0.10898   0.08610   0.19312   2.89826
   A82        3.51231   0.00052  -0.01241   0.14983   0.13805   3.65036
    D1        0.94518  -0.00010  -0.00973   0.02820   0.01815   0.96333
    D2        3.08541  -0.00004  -0.01303   0.02540   0.01204   3.09745
    D3       -1.13615   0.00004  -0.01237   0.02773   0.01503  -1.12111
    D4        3.00078  -0.00007   0.00117   0.02281   0.02433   3.02511
    D5       -1.14217  -0.00001  -0.00214   0.02000   0.01822  -1.12395
    D6        0.91945   0.00007  -0.00147   0.02233   0.02122   0.94067
    D7       -1.14630  -0.00048  -0.00915   0.02855   0.01937  -1.12693
    D8        0.99393  -0.00042  -0.01246   0.02575   0.01326   1.00719
    D9        3.05555  -0.00034  -0.01179   0.02807   0.01626   3.07181
   D10        1.61436  -0.00014   0.09030  -0.00510   0.08462   1.69898
   D11       -1.50873  -0.00006   0.07886  -0.00654   0.07227  -1.43646
   D12       -0.49968   0.00052   0.08491  -0.00421   0.07999  -0.41969
   D13        2.66041   0.00060   0.07347  -0.00565   0.06764   2.72805
   D14       -2.58124   0.00043   0.09429  -0.00721   0.08649  -2.49475
   D15        0.57885   0.00051   0.08285  -0.00865   0.07414   0.65299
   D16        0.52619  -0.00007  -0.04723   0.05627   0.00856   0.53475
   D17        2.56227  -0.00007  -0.04211   0.06189   0.01980   2.58207
   D18       -1.62017   0.00012  -0.05321   0.02870  -0.02438  -1.64455
   D19        2.63564  -0.00036  -0.02989   0.05227   0.02182   2.65746
   D20       -1.61147  -0.00036  -0.02477   0.05790   0.03306  -1.57841
   D21        0.48927  -0.00017  -0.03587   0.02471  -0.01111   0.47816
   D22       -1.58740  -0.00002  -0.04038   0.05355   0.01276  -1.57464
   D23        0.44867  -0.00002  -0.03526   0.05918   0.02400   0.47267
   D24        2.54942   0.00017  -0.04637   0.02598  -0.02017   2.52924
   D25       -1.09495   0.00001  -0.01983   0.00084  -0.01898  -1.11393
   D26        3.11160   0.00001  -0.02075  -0.00084  -0.02158   3.09001
   D27        1.05054  -0.00015  -0.01690  -0.00138  -0.01828   1.03226
   D28        3.04513  -0.00012  -0.01829   0.00161  -0.01668   3.02845
   D29        0.96849  -0.00012  -0.01921  -0.00007  -0.01929   0.94920
   D30       -1.09257  -0.00027  -0.01537  -0.00061  -0.01598  -1.10855
   D31        0.96591  -0.00001  -0.01751   0.00209  -0.01541   0.95050
   D32       -1.11073   0.00000  -0.01843   0.00041  -0.01802  -1.12875
   D33        3.11139  -0.00016  -0.01458  -0.00013  -0.01471   3.09668
   D34        1.05704   0.00004  -0.01818   0.01675  -0.00142   1.05562
   D35       -1.07174   0.00000  -0.01722   0.01400  -0.00322  -1.07496
   D36        3.13345   0.00010  -0.01575   0.01416  -0.00159   3.13186
   D37       -3.05876   0.00004  -0.01643   0.01147  -0.00496  -3.06373
   D38        1.09564   0.00000  -0.01547   0.00872  -0.00676   1.08888
   D39       -0.98235   0.00011  -0.01401   0.00888  -0.00513  -0.98748
   D40       -0.98123  -0.00013  -0.01779   0.01218  -0.00560  -0.98683
   D41       -3.11001  -0.00017  -0.01682   0.00943  -0.00740  -3.11741
   D42        1.09518  -0.00006  -0.01536   0.00959  -0.00577   1.08941
   D43        0.23751  -0.00064  -0.08778  -0.02289  -0.11025   0.12726
   D44       -2.92237  -0.00070  -0.07650  -0.02143  -0.09800  -3.02037
   D45       -0.09663   0.00063   0.05020  -0.00261   0.04737  -0.04926
   D46        3.06313   0.00070   0.03901  -0.00404   0.03520   3.09833
   D47        0.06036   0.00026   0.04715   0.02968   0.07637   0.13673
   D48        2.83124  -0.00026   0.05956  -0.12016  -0.06168   2.76956
   D49       -1.73730  -0.00013   0.04771  -0.08219  -0.03412  -1.77142
   D50        3.11398  -0.00006   0.07462  -0.09208  -0.01695   3.09703
   D51        1.10822  -0.00005   0.04765  -0.11236  -0.06577   1.04245
   D52       -0.90279   0.00023   0.02967  -0.13376  -0.09934  -1.00213
   D53       -0.32820   0.00001  -0.00047  -0.02987  -0.03021  -0.35841
   D54       -3.03334  -0.00074  -0.10945  -0.11597  -0.22333   3.02652
   D55        1.45070  -0.00019  -0.06032  -0.10364  -0.16463   1.28607
   D56       -2.46666   0.00018  -0.00927  -0.04242  -0.05074  -2.51740
   D57        1.11139  -0.00057  -0.11825  -0.12852  -0.24386   0.86752
   D58       -0.68776  -0.00002  -0.06911  -0.11619  -0.18516  -0.87292
   D59        1.77952   0.00025  -0.00217  -0.04674  -0.04877   1.73075
   D60       -0.92561  -0.00049  -0.11115  -0.13284  -0.24190  -1.16751
   D61       -2.72476   0.00006  -0.06202  -0.12051  -0.18319  -2.90795
   D62        3.00034   0.00006  -0.07964  -0.07915  -0.15770   2.84264
   D63        0.74351  -0.00010  -0.08927  -0.15934  -0.25469   0.48882
   D64       -1.27720   0.00033  -0.07523  -0.11596  -0.19087  -1.46807
   D65       -3.12724  -0.00019   0.00113  -0.13770  -0.13870   3.01724
   D66        1.04362   0.00001  -0.00303  -0.14467  -0.14890   0.89472
   D67       -0.99952   0.00014  -0.00343  -0.13719  -0.14375  -1.14327
   D68        0.43269  -0.00024  -0.02457   0.00121  -0.02294   0.40975
   D69       -1.67963  -0.00004  -0.02873  -0.00577  -0.03313  -1.71277
   D70        2.56041   0.00009  -0.02913   0.00171  -0.02799   2.53243
   D71       -1.25264  -0.00029  -0.01821  -0.04328  -0.06142  -1.31406
   D72        2.91823  -0.00009  -0.02237  -0.05026  -0.07161   2.84661
   D73        0.87509   0.00004  -0.02277  -0.04278  -0.06647   0.80862
   D74       -3.08889   0.00012  -0.06858  -0.09365  -0.15612   3.03818
   D75       -0.33230   0.00036   0.03023   0.00388   0.03337  -0.29892
   D76        1.37912   0.00026  -0.01293  -0.03644  -0.04873   1.33040
   D77       -1.05281  -0.00004  -0.01082  -0.00493  -0.01574  -1.06856
   D78       -3.11167  -0.00014  -0.01117  -0.00478  -0.01595  -3.12762
   D79        0.92873   0.00011  -0.01106  -0.00407  -0.01514   0.91360
   D80        3.11197  -0.00002  -0.01087  -0.00499  -0.01586   3.09611
   D81        1.05311  -0.00012  -0.01123  -0.00484  -0.01607   1.03704
   D82       -1.18966   0.00012  -0.01112  -0.00413  -0.01525  -1.20492
   D83        1.02436  -0.00002  -0.01089  -0.00481  -0.01570   1.00866
   D84       -1.03450  -0.00012  -0.01124  -0.00466  -0.01590  -1.05041
   D85        3.00591   0.00013  -0.01113  -0.00396  -0.01509   2.99081
   D86       -3.05042  -0.00021  -0.01664   0.00234  -0.01430  -3.06472
   D87        1.10805  -0.00015  -0.01613   0.00301  -0.01312   1.09493
   D88       -0.97394  -0.00009  -0.01568   0.00263  -0.01305  -0.98699
   D89       -1.00194  -0.00009  -0.01651   0.00192  -0.01459  -1.01653
   D90       -3.12665  -0.00003  -0.01600   0.00258  -0.01341  -3.14007
   D91        1.07454   0.00003  -0.01555   0.00221  -0.01334   1.06120
   D92        1.23793  -0.00009  -0.01484   0.00253  -0.01231   1.22563
   D93       -0.88678  -0.00003  -0.01433   0.00319  -0.01113  -0.89791
   D94       -2.96877   0.00003  -0.01388   0.00282  -0.01106  -2.97983
   D95       -0.73104  -0.00015  -0.01585  -0.01036  -0.02568  -0.75672
   D96       -2.89303  -0.00010  -0.01779  -0.01117  -0.02957  -2.92260
   D97        1.33801  -0.00005  -0.01495  -0.01369  -0.02855   1.30946
   D98       -2.74605  -0.00017  -0.01600  -0.01073  -0.02619  -2.77224
   D99        1.37515  -0.00012  -0.01793  -0.01154  -0.03009   1.34506
   D100      -0.67700  -0.00007  -0.01509  -0.01406  -0.02906  -0.70606
   D101       1.30708  -0.00037  -0.01688  -0.01064  -0.02699   1.28009
   D102      -0.85491  -0.00032  -0.01881  -0.01145  -0.03088  -0.88579
   D103      -2.90706  -0.00027  -0.01597  -0.01397  -0.02986  -2.93691
   D104      -3.08761  -0.00011  -0.00305  -0.00149  -0.00448  -3.09209
   D105       0.01225   0.00007  -0.00272  -0.00373  -0.00652   0.00574
   D106      -2.70589   0.00003   0.01654  -0.00829   0.00870  -2.69719
   D107      -0.60159  -0.00011   0.02630  -0.00258   0.02342  -0.57817
   D108       1.41929   0.00017   0.03447  -0.00387   0.03112   1.45041
   D109      -0.45650   0.00021   0.01815  -0.00740   0.01122  -0.44528
   D110       1.64780   0.00007   0.02790  -0.00169   0.02594   1.67374
   D111      -2.61451   0.00035   0.03607  -0.00298   0.03364  -2.58087
   D112       1.48890   0.00001   0.01737  -0.00645   0.01151   1.50042
   D113      -2.68998  -0.00013   0.02712  -0.00074   0.02624  -2.66374
   D114      -0.66911   0.00015   0.03529  -0.00204   0.03394  -0.63517
   D115      -0.75773  -0.00033   0.00910  -0.00101   0.00822  -0.74951
   D116       2.42533  -0.00051   0.00887   0.00119   0.01039   2.43572
   D117      -2.97618   0.00023   0.00944   0.00090   0.01087  -2.96531
   D118       0.20687   0.00004   0.00921   0.00310   0.01304   0.21992
   D119       1.33438  -0.00008   0.00711   0.00152   0.00866   1.34304
   D120      -1.76575  -0.00026   0.00688   0.00372   0.01083  -1.75492
   D121      -2.94088  -0.00055  -0.03068  -0.00517  -0.03529  -2.97617
   D122       0.15638  -0.00035  -0.03033  -0.00764  -0.03762   0.11876
         Item               Value     Threshold  Converged?
 Maximum Force            0.001429     0.000450     NO 
 RMS     Force            0.000328     0.000300     NO 
 Maximum Displacement     0.864318     0.001800     NO 
 RMS     Displacement     0.216002     0.001200     NO 
 Predicted change in Energy=-1.037903D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 19 22:21:41 2021, MaxMem=  4294967296 cpu:        17.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.833514   -0.329763   -0.671356
      2          6           0        3.645943    0.826933   -0.039292
      3          6           0        4.916007    0.335912    0.647862
      4          1           0        4.720178   -0.314757    1.492258
      5          1           0        5.468666    1.189021    1.024757
      6          1           0        5.566174   -0.182349   -0.054995
      7          6           0        4.010745    1.856602   -1.105869
      8          1           0        3.148684    2.307843   -1.585392
      9          1           0        4.633883    1.412114   -1.877241
     10          1           0        4.570100    2.663709   -0.645701
     11          6           0        2.504370   -1.404686    0.344537
     12          8           0        1.426535   -1.429915    0.904412
     13          7           0        1.540014    0.143597   -1.188509
     14          1           0        1.611304    1.100868   -1.494717
     15          1           0        1.271001   -0.396117   -1.998611
     16         29           0        0.057606   -0.125745    0.245107
     17          1           0       -3.851044    1.563869   -1.330737
     18          1           0       -5.137518    1.852611    0.755945
     19          1           0       -5.563294    0.145741    0.739232
     20          6           0       -5.282320    0.986625    0.116763
     21          6           0       -4.032744    0.692096   -0.706058
     22          1           0       -4.494745   -1.399705   -1.055424
     23          6           0       -4.232505   -0.511282   -1.622128
     24          1           0       -3.351074   -0.738110   -2.216396
     25          8           0       -3.646208   -1.159707    1.511620
     26          6           0       -2.759040    0.584736    0.155163
     27          1           0       -6.110026    1.200847   -0.551722
     28          7           0       -1.523929    0.798570   -0.625226
     29          6           0       -2.579032   -0.705920    0.926542
     30          8           0       -1.498968   -1.251906    1.028750
     31          1           0       -3.442396   -1.953265    2.014284
     32          1           0       -5.042437   -0.312883   -2.315673
     33         17           0        0.301836    1.509357    2.022486
     34          1           0        3.003948    1.297131    0.701648
     35          1           0        3.425350   -0.773426   -1.466340
     36          8           0        3.378893   -2.319126    0.639890
     37          1           0        4.185894   -2.251841    0.129604
     38          1           0       -2.787124    1.356450    0.920077
     39          1           0       -1.645621    0.447964   -1.564576
     40          1           0       -1.351891    1.788867   -0.714137
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548383   0.000000
     3  C    2.553475   1.525236   0.000000
     4  H    2.870705   2.191594   1.083846   0.000000
     5  H    3.482460   2.141408   1.084102   1.743600   0.000000
     6  H    2.805185   2.169375   1.088724   1.768398   1.748150
     7  C    2.520886   1.526723   2.491499   3.459531   2.666601
     8  H    2.809227   2.197904   3.464010   4.338150   3.667009
     9  H    2.780220   2.167145   2.759339   3.787222   3.027908
    10  H    3.460818   2.143722   2.685441   3.669420   2.402614
    11  C    1.515201   2.535870   2.989595   2.723052   3.997133
    12  O    2.381799   3.302985   3.919231   3.526644   4.817897
    13  N    1.471278   2.494511   3.847931   4.184500   4.628798
    14  H    2.053881   2.516556   4.012089   4.537742   4.608119
    15  H    2.051208   3.312873   4.563524   4.908116   5.410527
    16  Cu   2.930391   3.723525   4.896876   4.830184   5.622813
    17  H    6.978821   7.643017   9.071048   9.217612   9.620075
    18  H    8.386733   8.878828  10.167861  10.119970  10.630322
    19  H    8.527734   9.267155  10.481424  10.321284  11.084859
    20  C    8.259587   8.931054  10.232857  10.180154  10.791159
    21  C    6.941966   7.708760   9.057599   9.080747   9.670545
    22  H    7.415906   8.500661   9.719866   9.621985  10.502296
    23  C    7.132008   8.146540   9.463924   9.480957  10.198517
    24  H    6.387724   7.493155   8.814880   8.892606   9.592013
    25  O    6.887742   7.715408   8.734670   8.408967   9.425205
    26  C    5.726788   6.412509   7.694869   7.650857   8.295571
    27  H    9.074358   9.776569  11.124770  11.125116  11.685526
    28  N    4.501397   5.203047   6.580849   6.686711   7.195227
    29  C    5.656008   6.483270   7.572231   7.331542   8.268367
    30  O    4.744587   5.650875   6.619527   6.306414   7.382822
    31  H    7.016799   7.886141   8.773274   8.341752   9.500534
    32  H    8.045786   9.053675  10.410287  10.478978  11.130924
    33  Cl   4.128988   3.987441   4.955516   4.809395   5.272022
    34  H    2.135643   1.087307   2.140749   2.483685   2.488157
    35  H    1.085867   2.155523   2.814701   3.261941   3.772520
    36  O    2.444253   3.229597   3.067900   2.557943   4.101509
    37  H    2.482912   3.130324   2.738270   2.427875   3.779727
    38  H    6.080094   6.525727   7.775205   7.712321   8.258151
    39  H    4.633072   5.520032   6.925489   7.102772   7.607029
    40  H    4.691273   5.134109   6.576676   6.794368   7.064246
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.771464   0.000000
     8  H    3.793076   1.084763   0.000000
     9  H    2.594621   1.086685   1.758784   0.000000
    10  H    3.072644   1.084461   1.740713   1.757057   0.000000
    11  C    3.320901   3.874125   4.233514   4.171988   4.669009
    12  O    4.428712   4.639026   4.809964   5.108992   5.389119
    13  N    4.195362   3.007612   2.725673   3.414017   3.978320
    14  H    4.400051   2.545517   1.956668   3.062545   3.452213
    15  H    4.719306   3.657585   3.317807   3.820131   4.698612
    16  Cu   5.517027   4.624083   4.339106   5.273678   5.379330
    17  H    9.662339   7.870450   7.043759   8.503863   8.520246
    18  H   10.925553   9.335796   8.622658  10.129559   9.841765
    19  H   11.162594   9.899176   9.272386  10.603398  10.532990
    20  C   10.912645   9.413435   8.701999  10.123644  10.023180
    21  C    9.660630   8.137176   7.413284   8.774994   8.826088
    22  H   10.183561   9.107659   8.511686   9.587156   9.942365
    23  C    9.928656   8.592123   7.901314   9.076198   9.408498
    24  H    9.192271   7.884300   7.205751   8.276353   8.762674
    25  O    9.395611   8.635873   8.233222   9.309057   9.315592
    26  C    8.363120   7.002702   6.395298   7.711714   7.660275
    27  H   11.768331  10.157121   9.381771  10.827428  10.780254
    28  N    7.180316   5.655358   5.003313   6.313686   6.373097
    29  C    8.220823   7.356791   6.942573   8.023304   8.058315
    30  O    7.227357   6.676553   6.411413   7.290654   7.414136
    31  H    9.411291   8.933071   8.634642   9.575804   9.622477
    32  H   10.847596   9.387780   8.631106   9.838649  10.200480
    33  Cl   5.906865   4.864483   4.664644   5.829576   5.164284
    34  H    3.053911   2.143307   2.504603   3.052962   2.477038
    35  H    2.631425   2.718395   3.095955   2.531003   3.714539
    36  O    3.135743   4.569859   5.139428   4.672590   5.282079
    37  H    2.494403   4.293760   4.980736   4.201510   4.991126
    38  H    8.549635   7.110952   6.512783   7.930916   7.634745
    39  H    7.395007   5.847149   5.142465   6.360779   6.662511
    40  H    7.223558   5.377352   4.613416   6.109357   5.986653
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214835   0.000000
    13  N    2.382729   2.620904   0.000000
    14  H    3.233918   3.492109   1.007578   0.000000
    15  H    2.833506   3.085527   1.009913   1.615759   0.000000
    16  Cu   2.762649   2.002376   2.079744   2.635440   2.565093
    17  H    7.211806   6.466180   5.576819   5.484387   5.524758
    18  H    8.317312   7.340559   7.161778   7.153823   7.328948
    19  H    8.224768   7.167126   7.360243   7.574804   7.382208
    20  C    8.148791   7.174176   6.997047   7.080393   7.023732
    21  C    6.945077   6.074559   5.620430   5.713524   5.566382
    22  H    7.137754   6.237262   6.230394   6.612842   5.927953
    23  C    7.074703   6.265144   5.825707   6.063445   5.517571
    24  H    6.425646   5.748355   5.075106   5.341147   4.639824
    25  O    6.265118   5.116096   5.990509   6.464495   6.089642
    26  C    5.630022   4.705235   4.525696   4.699830   4.673548
    27  H    9.044329   8.114246   7.748960   7.779342   7.689171
    28  N    4.692757   4.001397   3.183398   3.267581   3.335431
    29  C    5.164105   4.070532   4.707618   5.165839   4.845127
    30  O    4.064259   2.933550   4.012366   4.645129   4.191661
    31  H    6.201050   5.021175   6.283242   6.868821   6.383115
    32  H    8.076079   7.311930   6.693843   6.851637   6.321943
    33  Cl   4.019741   3.339815   3.702550   3.775220   4.554046
    34  H    2.770726   3.156917   2.654513   2.608063   3.627891
    35  H    2.127433   3.169653   2.114855   2.608552   2.250975
    36  O    1.299317   2.161566   3.576245   4.401963   3.886240
    37  H    1.895097   2.981602   3.804764   4.528531   4.058277
    38  H    5.996251   5.051633   4.963997   5.024213   5.297038
    39  H    4.929448   4.365831   3.222163   3.322458   3.067172
    40  H    5.117648   4.549716   3.360812   3.140569   3.647409
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.540443   0.000000
    18  H    5.582487   2.468325   0.000000
    19  H    5.649105   3.037707   1.759253   0.000000
    20  C    5.456066   2.115896   1.086025   1.083283   0.000000
    21  C    4.278381   1.087763   2.169048   2.174845   1.524868
    22  H    4.902883   3.045147   3.777800   2.598267   2.772881
    23  C    4.694705   2.129946   3.473077   2.789032   2.523802
    24  H    4.248893   2.516638   4.328743   3.796162   3.485406
    25  O    4.048626   3.941930   3.445157   2.444585   3.037965
    26  C    2.906264   2.087839   2.761449   2.897878   2.555373
    27  H    6.358810   2.416950   1.755152   1.754630   1.085292
    28  N    2.028076   2.549292   4.009571   4.313282   3.835546
    29  C    2.784389   3.444600   3.622297   3.109056   3.290626
    30  O    2.074912   4.362113   4.790772   4.307666   4.489599
    31  H    4.326642   4.870975   4.352189   3.244964   3.953336
    32  H    5.709909   2.431402   3.759420   3.132741   2.768214
    33  Cl   2.427402   5.337929   5.595401   6.156780   5.923497
    34  H    3.303624   7.154904   8.160574   8.644348   8.312685
    35  H    3.832785   7.643771   9.228072   9.300814   9.023719
    36  O    3.999715   8.439965   9.483993   9.276215   9.285379
    37  H    4.645039   9.015798  10.206118  10.058167  10.006743
    38  H    3.277953   2.498222   2.407793   3.034081   2.647279
    39  H    2.550506   2.482703   4.421673   4.554891   4.042603
    40  H    2.563703   2.583908   4.061548   4.748480   4.096615
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170514   0.000000
    23  C    1.525518   1.085918   0.000000
    24  H    2.188900   1.758848   1.086980   0.000000
    25  O    2.914906   2.714283   3.253394   3.763369   0.000000
    26  C    1.541281   2.901069   2.555604   2.779337   2.381202
    27  H    2.144236   3.102534   2.757215   3.760652   3.987479
    28  N    2.512373   3.720649   3.169528   2.869087   3.592356
    29  C    2.594823   2.842444   3.044269   3.236532   1.298885
    30  O    3.634380   3.652439   3.879163   3.771638   2.202795
    31  H    3.840144   3.291957   3.990875   4.402681   0.961221
    32  H    2.149494   1.751963   1.084600   1.746821   4.161098
    33  Cl   5.186660   6.398700   6.158444   6.030172   4.792905
    34  H    7.201578   8.160308   7.812588   7.283096   7.135592
    35  H    7.638648   7.955437   7.663924   6.817899   7.682733
    36  O    8.112422   8.106393   8.143612   7.480003   7.173299
    37  H    8.769898   8.802496   8.773116   8.037474   8.027736
    38  H    2.153428   3.796705   3.469921   3.813487   2.723783
    39  H    2.548531   3.433748   2.759607   2.177202   4.006237
    40  H    2.896539   4.490100   3.796454   3.555154   4.348789
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479710   0.000000
    28  N    1.476560   4.604292   0.000000
    29  C    1.514339   4.276557   2.405144   0.000000
    30  O    2.392528   5.456715   2.634523   1.214531   0.000000
    31  H    3.219434   4.863030   4.268503   1.866668   2.289125
    32  H    3.482047   2.557860   4.058674   4.090819   4.962167
    33  Cl   3.702807   6.916190   3.293784   3.795780   3.443106
    34  H    5.832511   9.200256   4.744558   5.935693   5.184673
    35  H    6.536096   9.780473   5.260609   6.463980   5.541058
    36  O    6.807467  10.190669   5.946278   6.179116   5.008363
    37  H    7.501929  10.880773   6.517427   6.984927   5.841745
    38  H    1.086934   3.637593   2.072403   2.072852   2.911130
    39  H    2.053268   4.639355   1.010006   2.899720   3.104256
    40  H    2.045893   4.797081   1.009054   3.228260   3.507932
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.898930   0.000000
    33  Cl   5.099911   7.120494   0.000000
    34  H    7.337808   8.743036   3.015139   0.000000
    35  H    7.789268   8.522727   5.209544   3.027368   0.000000
    36  O    6.967984   9.147632   5.102660   3.636168   2.612959
    37  H    7.863331   9.741717   5.728484   3.784103   2.304599
    38  H    3.546954   4.282895   3.283345   5.795493   6.987574
    39  H    4.669319   3.561094   4.217364   5.241693   5.216914
    40  H    5.081146   4.538986   3.209680   4.606472   5.472950
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957168   0.000000
    38  H    7.183880   7.890982   0.000000
    39  H    6.145096   6.645733   2.881298   0.000000
    40  H    6.410095   6.906974   2.217551   1.614789   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.847446   -0.118113   -0.958766
      2          6           0       -3.655740   -0.866902    0.129107
      3          6           0       -4.932209   -0.126934    0.515657
      4          1           0       -4.744601    0.838162    0.971853
      5          1           0       -5.481380   -0.719450    1.238577
      6          1           0       -5.582133    0.009730   -0.347038
      7          6           0       -4.008858   -2.271889   -0.352766
      8          1           0       -3.141649   -2.885151   -0.573147
      9          1           0       -4.630955   -2.231879   -1.242866
     10          1           0       -4.565422   -2.785607    0.423369
     11          6           0       -2.530019    1.303837   -0.542672
     12          8           0       -1.455130    1.589423   -0.053920
     13          7           0       -1.548489   -0.764828   -1.201929
     14          1           0       -1.612296   -1.757125   -1.039179
     15          1           0       -1.278867   -0.650686   -2.168469
     16         29           0       -0.074862    0.138803   -0.045552
     17          1           0        3.851963   -2.052231   -0.674079
     18          1           0        5.129932   -1.349975    1.317468
     19          1           0        5.545125    0.165676    0.526652
     20          6           0        5.272470   -0.868502    0.354494
     21          6           0        4.025143   -0.990317   -0.514159
     22          1           0        4.475794    0.717047   -1.776284
     23          6           0        4.221894   -0.333946   -1.877124
     24          1           0        3.341999   -0.409196   -2.510881
     25          8           0        3.616152    1.664607    0.617558
     26          6           0        2.746572   -0.512828    0.201948
     27          1           0        6.104775   -1.356939   -0.142050
     28          7           0        1.516674   -1.067913   -0.397603
     29          6           0        2.554720    0.986015    0.301364
     30          8           0        1.470779    1.510285    0.142303
     31          1           0        3.404920    2.598356    0.703815
     32          1           0        5.036451   -0.819833   -2.403211
     33         17           0       -0.317623   -0.510501    2.280766
     34          1           0       -3.014476   -0.943504    1.003835
     35          1           0       -3.438121   -0.089336   -1.869470
     36          8           0       -3.411675    2.245682   -0.697059
     37          1           0       -4.215720    1.947317   -1.122100
     38          1           0        2.775708   -0.851804    1.234262
     39          1           0        1.640796   -1.182119   -1.393426
     40          1           0        1.351260   -1.991545   -0.026479
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6813737      0.1708350      0.1655398
 Leave Link  202 at Mon Jul 19 22:21:41 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2164.0532503496 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2774
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       7.39%
 GePol: Cavity surface area                          =    367.212 Ang**2
 GePol: Cavity volume                                =    400.506 Ang**3
 Leave Link  301 at Mon Jul 19 22:21:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.43D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Jul 19 22:21:42 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 19 22:21:43 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.979177    0.202973   -0.002036   -0.003273 Ang=  23.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74792053495    
 Leave Link  401 at Mon Jul 19 22:21:48 2021, MaxMem=  4294967296 cpu:        86.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23085228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2737.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.73D-15 for   2022    891.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2737.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.88D-12 for   2177   2137.
 E= -2904.95871839513    
 DIIS: error= 8.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.95871839513     IErMin= 1 ErrMin= 8.07D-03
 ErrMax= 8.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-01 BMatP= 3.84D-01
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.08D-03 MaxDP=4.95D-01              OVMax= 4.85D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.04D-03    CP:  1.02D+00
 E= -2905.09070563832     Delta-E=       -0.131987243184 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09070563832     IErMin= 2 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-03 BMatP= 3.84D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
 Coeff-Com: -0.998D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.986D-01 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.05D-04 MaxDP=2.19D-01 DE=-1.32D-01 OVMax= 1.65D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.83D-04    CP:  1.00D+00  1.07D+00
 E= -2905.09532189817     Delta-E=       -0.004616259849 Rises=F Damp=F
 DIIS: error= 5.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09532189817     IErMin= 3 ErrMin= 5.60D-04
 ErrMax= 5.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 9.15D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.60D-03
 Coeff-Com: -0.477D-01 0.396D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.474D-01 0.394D+00 0.653D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=6.24D-03 DE=-4.62D-03 OVMax= 5.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  1.00D+00  1.07D+00  1.01D+00
 E= -2905.09579838681     Delta-E=       -0.000476488643 Rises=F Damp=F
 DIIS: error= 4.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09579838681     IErMin= 4 ErrMin= 4.41D-04
 ErrMax= 4.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-04 BMatP= 2.71D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03
 Coeff-Com: -0.368D-02-0.281D-01 0.339D+00 0.693D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.366D-02-0.279D-01 0.338D+00 0.694D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.30D-02 DE=-4.76D-04 OVMax= 3.48D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.39D-05    CP:  1.00D+00  1.07D+00  1.09D+00  9.39D-01
 E= -2905.09596910147     Delta-E=       -0.000170714663 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09596910147     IErMin= 5 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 8.24D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com:  0.299D-02-0.566D-01 0.112D+00 0.357D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.298D-02-0.565D-01 0.112D+00 0.357D+00 0.585D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.19D-03 DE=-1.71D-04 OVMax= 2.85D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  1.00D+00  1.07D+00  1.11D+00  9.83D-01  1.07D+00
 E= -2905.09602201938     Delta-E=       -0.000052917904 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09602201938     IErMin= 6 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-05 BMatP= 1.37D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com:  0.130D-02-0.108D-01-0.215D-01-0.175D-01 0.185D+00 0.864D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.129D-02-0.107D-01-0.215D-01-0.174D-01 0.185D+00 0.864D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.45D-03 DE=-5.29D-05 OVMax= 3.73D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  1.00D+00  1.07D+00  1.11D+00  1.01D+00  1.24D+00
                    CP:  1.34D+00
 E= -2905.09607311024     Delta-E=       -0.000051090866 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09607311024     IErMin= 7 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 3.88D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com: -0.704D-03 0.206D-01-0.583D-01-0.171D+00-0.186D+00 0.400D+00
 Coeff-Com:  0.996D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.703D-03 0.205D-01-0.582D-01-0.171D+00-0.186D+00 0.399D+00
 Coeff:      0.996D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=2.88D-03 DE=-5.11D-05 OVMax= 5.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.00D+00  1.07D+00  1.12D+00  1.01D+00  1.47D+00
                    CP:  1.82D+00  1.62D+00
 E= -2905.09613578510     Delta-E=       -0.000062674852 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09613578510     IErMin= 8 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 2.92D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com: -0.140D-02 0.153D-01 0.119D-01-0.154D-01-0.226D+00-0.776D+00
 Coeff-Com:  0.112D+00 0.188D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.140D-02 0.152D-01 0.119D-01-0.153D-01-0.226D+00-0.775D+00
 Coeff:      0.112D+00 0.188D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.07D-05 MaxDP=5.05D-03 DE=-6.27D-05 OVMax= 1.11D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.00D+00  1.07D+00  1.13D+00  1.00D+00  1.74D+00
                    CP:  2.92D+00  3.00D+00  2.84D+00
 E= -2905.09624457388     Delta-E=       -0.000108788783 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09624457388     IErMin= 9 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 2.14D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com:  0.386D-04-0.170D-01 0.811D-01 0.198D+00 0.114D+00-0.954D+00
 Coeff-Com: -0.113D+01 0.108D+01 0.162D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.385D-04-0.169D-01 0.810D-01 0.197D+00 0.114D+00-0.953D+00
 Coeff:     -0.113D+01 0.108D+01 0.162D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.84D-05 MaxDP=5.88D-03 DE=-1.09D-04 OVMax= 1.67D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.01D-05    CP:  1.00D+00  1.07D+00  1.15D+00  9.74D-01  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2905.09634812790     Delta-E=       -0.000103554015 Rises=F Damp=F
 DIIS: error= 5.78D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09634812790     IErMin=10 ErrMin= 5.78D-05
 ErrMax= 5.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 1.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-03-0.171D-01 0.330D-01 0.979D-01 0.189D+00-0.629D-01
 Coeff-Com: -0.522D+00-0.493D+00 0.675D+00 0.110D+01
 Coeff:      0.824D-03-0.171D-01 0.330D-01 0.979D-01 0.189D+00-0.629D-01
 Coeff:     -0.522D+00-0.493D+00 0.675D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.30D-05 MaxDP=3.23D-03 DE=-1.04D-04 OVMax= 9.76D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.00D+00  1.07D+00  1.16D+00  9.48D-01  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2905.09637377758     Delta-E=       -0.000025649684 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09637377758     IErMin=11 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-05 0.148D-02-0.718D-02-0.207D-01-0.351D-02 0.627D-01
 Coeff-Com:  0.141D+00-0.104D+00-0.198D+00-0.182D-01 0.115D+01
 Coeff:      0.990D-05 0.148D-02-0.718D-02-0.207D-01-0.351D-02 0.627D-01
 Coeff:      0.141D+00-0.104D+00-0.198D+00-0.182D-01 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.11D-06 MaxDP=1.40D-03 DE=-2.56D-05 OVMax= 2.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.26D-06    CP:  1.00D+00  1.07D+00  1.16D+00  9.48D-01  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.31D+00
 E= -2905.09637620605     Delta-E=       -0.000002428474 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09637620605     IErMin=12 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03 0.438D-02-0.687D-02-0.272D-01-0.393D-01-0.225D-01
 Coeff-Com:  0.156D+00 0.112D+00-0.173D+00-0.343D+00 0.432D+00 0.908D+00
 Coeff:     -0.217D-03 0.438D-02-0.687D-02-0.272D-01-0.393D-01-0.225D-01
 Coeff:      0.156D+00 0.112D+00-0.173D+00-0.343D+00 0.432D+00 0.908D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=6.02D-04 DE=-2.43D-06 OVMax= 1.60D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  1.07D+00  1.16D+00  9.43D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.52D+00  1.15D+00
 E= -2905.09637712517     Delta-E=       -0.000000919120 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09637712517     IErMin=13 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 4.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.715D-04 0.117D-02 0.348D-03 0.523D-03-0.227D-01
 Coeff-Com: -0.452D-02 0.172D-01 0.230D-01-0.592D-01-0.304D-01 0.286D+00
 Coeff-Com:  0.789D+00
 Coeff:     -0.176D-04 0.715D-04 0.117D-02 0.348D-03 0.523D-03-0.227D-01
 Coeff:     -0.452D-02 0.172D-01 0.230D-01-0.592D-01-0.304D-01 0.286D+00
 Coeff:      0.789D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=1.52D-04 DE=-9.19D-07 OVMax= 3.86D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.86D-07    CP:  1.00D+00  1.07D+00  1.16D+00  9.40D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.55D+00  1.18D+00  1.15D+00
 E= -2905.09637734929     Delta-E=       -0.000000224119 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09637734929     IErMin=14 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-04-0.120D-02 0.189D-02 0.806D-02 0.864D-02 0.808D-02
 Coeff-Com: -0.480D-01-0.211D-01 0.523D-01 0.906D-01-0.183D+00-0.302D+00
 Coeff-Com:  0.151D+00 0.123D+01
 Coeff:      0.576D-04-0.120D-02 0.189D-02 0.806D-02 0.864D-02 0.808D-02
 Coeff:     -0.480D-01-0.211D-01 0.523D-01 0.906D-01-0.183D+00-0.302D+00
 Coeff:      0.151D+00 0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.36D-04 DE=-2.24D-07 OVMax= 3.91D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.00D+00  1.07D+00  1.16D+00  9.39D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.58D+00  1.27D+00  1.33D+00  1.64D+00
 E= -2905.09637764502     Delta-E=       -0.000000295729 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09637764502     IErMin=15 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-08 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-04 0.101D-02-0.367D-02-0.775D-02-0.107D-01 0.357D-01
 Coeff-Com:  0.482D-01-0.278D-02-0.750D-01 0.214D-01 0.507D-01-0.368D+00
 Coeff-Com: -0.939D+00 0.378D+00 0.187D+01
 Coeff:     -0.259D-04 0.101D-02-0.367D-02-0.775D-02-0.107D-01 0.357D-01
 Coeff:      0.482D-01-0.278D-02-0.750D-01 0.214D-01 0.507D-01-0.368D+00
 Coeff:     -0.939D+00 0.378D+00 0.187D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=2.92D-04 DE=-2.96D-07 OVMax= 8.28D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.00D+00  1.07D+00  1.16D+00  9.39D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.63D+00  1.44D+00  1.78D+00  2.92D+00  2.49D+00
 E= -2905.09637809284     Delta-E=       -0.000000447820 Rises=F Damp=F
 DIIS: error= 8.13D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09637809284     IErMin=16 ErrMin= 8.13D-06
 ErrMax= 8.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 8.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-04 0.119D-02-0.310D-02-0.107D-01-0.518D-02 0.145D-01
 Coeff-Com:  0.651D-01-0.215D-01-0.767D-01-0.372D-01 0.285D+00 0.930D-01
 Coeff-Com: -0.731D+00-0.105D+01 0.104D+01 0.144D+01
 Coeff:     -0.368D-04 0.119D-02-0.310D-02-0.107D-01-0.518D-02 0.145D-01
 Coeff:      0.651D-01-0.215D-01-0.767D-01-0.372D-01 0.285D+00 0.930D-01
 Coeff:     -0.731D+00-0.105D+01 0.104D+01 0.144D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=4.30D-04 DE=-4.48D-07 OVMax= 9.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.00D+00  1.07D+00  1.16D+00  9.38D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.66D+00  1.52D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2905.09637835711     Delta-E=       -0.000000264271 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09637835711     IErMin=17 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 4.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.437D-03-0.115D-02-0.347D-02-0.371D-02 0.591D-02
 Coeff-Com:  0.164D-01-0.428D-02-0.269D-01-0.314D-01 0.137D+00 0.175D+00
 Coeff-Com: -0.337D-01-0.573D+00-0.132D+00 0.543D+00 0.932D+00
 Coeff:     -0.144D-04 0.437D-03-0.115D-02-0.347D-02-0.371D-02 0.591D-02
 Coeff:      0.164D-01-0.428D-02-0.269D-01-0.314D-01 0.137D+00 0.175D+00
 Coeff:     -0.337D-01-0.573D+00-0.132D+00 0.543D+00 0.932D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.36D-04 DE=-2.64D-07 OVMax= 3.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  1.00D+00  1.07D+00  1.16D+00  9.38D-01  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.68D+00  1.56D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.41D+00
 E= -2905.09637838820     Delta-E=       -0.000000031093 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09637838820     IErMin=18 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 1.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05-0.271D-04 0.638D-04 0.122D-02-0.217D-02 0.125D-02
 Coeff-Com: -0.105D-01 0.107D-01 0.510D-02-0.343D-02-0.422D-01 0.169D-01
 Coeff-Com:  0.164D+00 0.123D+00-0.259D+00-0.199D+00 0.102D+00 0.109D+01
 Coeff:     -0.219D-05-0.271D-04 0.638D-04 0.122D-02-0.217D-02 0.125D-02
 Coeff:     -0.105D-01 0.107D-01 0.510D-02-0.343D-02-0.422D-01 0.169D-01
 Coeff:      0.164D+00 0.123D+00-0.259D+00-0.199D+00 0.102D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=7.72D-05 DE=-3.11D-08 OVMax= 9.92D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.07D+00  1.16D+00  9.39D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.68D+00  1.59D+00  2.12D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.51D+00  1.35D+00
 E= -2905.09637839113     Delta-E=       -0.000000002924 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09637839113     IErMin=19 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 2.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-05-0.109D-03 0.305D-03 0.929D-03 0.954D-03-0.190D-02
 Coeff-Com: -0.517D-02 0.156D-02 0.728D-02 0.674D-02-0.337D-01-0.260D-01
 Coeff-Com:  0.429D-01 0.110D+00-0.412D-01-0.109D+00-0.132D+00 0.264D+00
 Coeff-Com:  0.914D+00
 Coeff:      0.312D-05-0.109D-03 0.305D-03 0.929D-03 0.954D-03-0.190D-02
 Coeff:     -0.517D-02 0.156D-02 0.728D-02 0.674D-02-0.337D-01-0.260D-01
 Coeff:      0.429D-01 0.110D+00-0.412D-01-0.109D+00-0.132D+00 0.264D+00
 Coeff:      0.914D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.62D-07 MaxDP=3.65D-05 DE=-2.92D-09 OVMax= 2.63D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  1.00D+00  1.07D+00  1.16D+00  9.39D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.68D+00  1.59D+00  2.15D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.52D+00  1.41D+00  1.19D+00
 E= -2905.09637839149     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839149     IErMin=20 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-11 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-06-0.128D-04 0.439D-04 0.636D-05 0.385D-03-0.499D-03
 Coeff-Com:  0.441D-03-0.835D-03 0.469D-03 0.166D-02-0.126D-02-0.784D-02
 Coeff-Com: -0.117D-01 0.802D-02 0.240D-01-0.964D-03-0.364D-01-0.657D-01
 Coeff-Com:  0.178D+00 0.912D+00
 Coeff:      0.561D-06-0.128D-04 0.439D-04 0.636D-05 0.385D-03-0.499D-03
 Coeff:      0.441D-03-0.835D-03 0.469D-03 0.166D-02-0.126D-02-0.784D-02
 Coeff:     -0.117D-01 0.802D-02 0.240D-01-0.964D-03-0.364D-01-0.657D-01
 Coeff:      0.178D+00 0.912D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.10D-08 MaxDP=1.39D-05 DE=-3.67D-10 OVMax= 6.95D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09637839136     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09637839149     IErMin=20 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 7.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.623D-04-0.198D-03-0.137D-03 0.478D-03 0.120D-02
 Coeff-Com: -0.666D-03-0.169D-02-0.114D-02 0.859D-02 0.464D-02-0.142D-01
 Coeff-Com: -0.269D-01 0.178D-01 0.272D-01 0.255D-01-0.911D-01-0.209D+00
 Coeff-Com:  0.270D+00 0.990D+00
 Coeff:      0.175D-04-0.623D-04-0.198D-03-0.137D-03 0.478D-03 0.120D-02
 Coeff:     -0.666D-03-0.169D-02-0.114D-02 0.859D-02 0.464D-02-0.142D-01
 Coeff:     -0.269D-01 0.178D-01 0.272D-01 0.255D-01-0.911D-01-0.209D+00
 Coeff:      0.270D+00 0.990D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.01D-08 MaxDP=1.11D-05 DE= 1.32D-10 OVMax= 5.41D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00
 E= -2905.09637839151     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839151     IErMin=20 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 4.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.473D-04-0.196D-03 0.276D-03-0.572D-03 0.563D-03
 Coeff-Com: -0.339D-04-0.851D-03 0.709D-04 0.506D-02 0.907D-02-0.433D-02
 Coeff-Com: -0.176D-01 0.765D-03 0.226D-01 0.430D-01-0.114D+00-0.608D+00
 Coeff-Com: -0.135D-02 0.166D+01
 Coeff:     -0.130D-04 0.473D-04-0.196D-03 0.276D-03-0.572D-03 0.563D-03
 Coeff:     -0.339D-04-0.851D-03 0.709D-04 0.506D-02 0.907D-02-0.433D-02
 Coeff:     -0.176D-01 0.765D-03 0.226D-01 0.430D-01-0.114D+00-0.608D+00
 Coeff:     -0.135D-02 0.166D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.26D-08 MaxDP=9.64D-06 DE=-1.50D-10 OVMax= 8.54D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.00D+00  1.95D+00
 E= -2905.09637839163     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839163     IErMin=20 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 3.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-05 0.399D-04-0.238D-03-0.105D-03 0.322D-03 0.657D-03
 Coeff-Com:  0.331D-03-0.546D-02-0.248D-02 0.931D-02 0.160D-01-0.123D-01
 Coeff-Com: -0.155D-01-0.155D-01 0.688D-01 0.161D+00-0.237D+00-0.862D+00
 Coeff-Com: -0.676D-01 0.196D+01
 Coeff:     -0.412D-05 0.399D-04-0.238D-03-0.105D-03 0.322D-03 0.657D-03
 Coeff:      0.331D-03-0.546D-02-0.248D-02 0.931D-02 0.160D-01-0.123D-01
 Coeff:     -0.155D-01-0.155D-01 0.688D-01 0.161D+00-0.237D+00-0.862D+00
 Coeff:     -0.676D-01 0.196D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=1.04D-05 DE=-1.17D-10 OVMax= 1.26D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.03D-08    CP:  1.00D+00  2.82D+00  2.25D+00
 E= -2905.09637839174     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839174     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 1.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-04 0.459D-05 0.544D-04-0.247D-03 0.164D-03 0.652D-03
 Coeff-Com: -0.127D-02-0.341D-02-0.135D-02 0.888D-02 0.403D-02-0.970D-02
 Coeff-Com: -0.113D-01 0.471D-02 0.617D-01 0.211D+00-0.117D+00-0.730D+00
 Coeff-Com:  0.257D+00 0.133D+01
 Coeff:      0.737D-04 0.459D-05 0.544D-04-0.247D-03 0.164D-03 0.652D-03
 Coeff:     -0.127D-02-0.341D-02-0.135D-02 0.888D-02 0.403D-02-0.970D-02
 Coeff:     -0.113D-01 0.471D-02 0.617D-01 0.211D+00-0.117D+00-0.730D+00
 Coeff:      0.257D+00 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.05D-06 DE=-1.09D-10 OVMax= 7.57D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  3.00D+00  2.74D+00  1.31D+00
 E= -2905.09637839176     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839176     IErMin=20 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 6.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-04 0.940D-04-0.203D-03-0.216D-03 0.637D-04 0.195D-02
 Coeff-Com: -0.572D-04-0.442D-02-0.333D-02 0.650D-02 0.233D-02 0.226D-02
 Coeff-Com: -0.264D-01-0.440D-01 0.176D+00 0.297D+00-0.250D+00-0.658D+00
 Coeff-Com:  0.486D+00 0.101D+01
 Coeff:      0.599D-04 0.940D-04-0.203D-03-0.216D-03 0.637D-04 0.195D-02
 Coeff:     -0.572D-04-0.442D-02-0.333D-02 0.650D-02 0.233D-02 0.226D-02
 Coeff:     -0.264D-01-0.440D-01 0.176D+00 0.297D+00-0.250D+00-0.658D+00
 Coeff:      0.486D+00 0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.95D-06 DE=-2.00D-11 OVMax= 3.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.10D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.41D+00  1.29D+00
 E= -2905.09637839190     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09637839190     IErMin=20 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 2.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.299D-04-0.306D-04-0.101D-03 0.235D-03 0.572D-03
 Coeff-Com: -0.214D-03-0.224D-02 0.267D-04 0.314D-02 0.149D-02-0.413D-02
 Coeff-Com: -0.863D-02-0.251D-01 0.340D-01 0.116D+00-0.913D-01-0.234D+00
 Coeff-Com:  0.869D-01 0.112D+01
 Coeff:     -0.106D-04 0.299D-04-0.306D-04-0.101D-03 0.235D-03 0.572D-03
 Coeff:     -0.214D-03-0.224D-02 0.267D-04 0.314D-02 0.149D-02-0.413D-02
 Coeff:     -0.863D-02-0.251D-01 0.340D-01 0.116D+00-0.913D-01-0.234D+00
 Coeff:      0.869D-01 0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.23D-09 MaxDP=1.53D-06 DE=-1.39D-10 OVMax= 9.31D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.01D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.43D+00  1.44D+00
                    CP:  1.30D+00
 E= -2905.09637839176     Delta-E=        0.000000000140 Rises=F Damp=F
 DIIS: error= 8.96D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09637839190     IErMin=20 ErrMin= 8.96D-09
 ErrMax= 8.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 4.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-04-0.162D-05-0.829D-04-0.222D-03 0.372D-03 0.824D-03
 Coeff-Com: -0.664D-03-0.138D-02 0.127D-02 0.606D-03 0.317D-02 0.305D-02
 Coeff-Com: -0.533D-01-0.473D-01 0.118D+00 0.110D+00-0.225D+00-0.223D+00
 Coeff-Com:  0.398D+00 0.915D+00
 Coeff:      0.369D-04-0.162D-05-0.829D-04-0.222D-03 0.372D-03 0.824D-03
 Coeff:     -0.664D-03-0.138D-02 0.127D-02 0.606D-03 0.317D-02 0.305D-02
 Coeff:     -0.533D-01-0.473D-01 0.118D+00 0.110D+00-0.225D+00-0.223D+00
 Coeff:      0.398D+00 0.915D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.86D-09 MaxDP=4.13D-07 DE= 1.40D-10 OVMax= 3.29D-07

 Error on total polarization charges =  0.01645
 SCF Done:  E(UBHandHLYP) =  -2905.09637839     A.U. after   27 cycles
            NFock= 27  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900674369987D+03 PE=-1.120254164715D+04 EE= 3.232717648421D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Jul 19 22:34:57 2021, MaxMem=  4294967296 cpu:     12563.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.83860121D+02


 **** Warning!!: The largest beta MO coefficient is  0.82499820D+02

 Leave Link  801 at Mon Jul 19 22:34:57 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Jul 19 22:35:00 2021, MaxMem=  4294967296 cpu:        39.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 19 22:35:00 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 19 22:49:25 2021, MaxMem=  4294967296 cpu:     13797.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 1.67D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 6.53D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-01 8.99D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.16D-03 4.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.26D-05 5.99D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-07 3.34D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.09D-09 2.81D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.66D-11 2.66D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.56D-13 2.28D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.03D-15 6.61D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.66D-16 1.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.90D-15
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.66 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 00:17:27 2021, MaxMem=  4294967296 cpu:     84193.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Tue Jul 20 00:17:47 2021, MaxMem=  4294967296 cpu:       297.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 00:17:47 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 00:27:42 2021, MaxMem=  4294967296 cpu:      9522.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.08001454D-01-1.29184042D+00-5.37333791D+00
 Polarizability= 2.47613016D+02-1.78326346D+00 2.06881813D+02
                 5.04100232D+00 2.37287039D-01 1.98487821D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000554308   -0.000362084   -0.000043751
      2        6          -0.000331384   -0.000213982   -0.000027379
      3        6           0.000152620    0.000274075   -0.000356511
      4        1          -0.000168871    0.000187356    0.000322008
      5        1          -0.000046342   -0.000093918    0.000039595
      6        1          -0.000062941   -0.000029164    0.000475822
      7        6          -0.000014462   -0.000011828    0.000128509
      8        1           0.000001159    0.000246930   -0.000192991
      9        1          -0.000140693   -0.000035039    0.000033396
     10        1           0.000000087    0.000006321   -0.000036638
     11        6           0.000371384   -0.000546664   -0.000037298
     12        8           0.000084703   -0.000960719   -0.000552151
     13        7          -0.001447343   -0.000540854   -0.000042239
     14        1          -0.000345217   -0.000809417   -0.000104560
     15        1           0.000910638    0.001157074   -0.000580131
     16       29           0.000762460    0.003114153    0.002869613
     17        1           0.000065604    0.000112335   -0.000004218
     18        1           0.000014866    0.000023119    0.000002759
     19        1          -0.000014553    0.000029250   -0.000014728
     20        6           0.000032235   -0.000002073    0.000048256
     21        6          -0.000102248    0.000106530   -0.000041087
     22        1           0.000093237   -0.000072280    0.000049294
     23        6           0.000084005   -0.000147359   -0.000077279
     24        1          -0.000200054    0.000018210   -0.000052746
     25        8           0.000365875    0.000250268   -0.000409992
     26        6          -0.000103279   -0.000874876    0.000139962
     27        1           0.000039664    0.000039931    0.000000590
     28        7          -0.000176892   -0.001108610   -0.000330951
     29        6           0.000169775    0.000751692   -0.000040391
     30        8          -0.000401703    0.000661173   -0.000722359
     31        1           0.000052761   -0.000013039    0.000173198
     32        1          -0.000001679    0.000010458   -0.000003438
     33       17          -0.000090246   -0.000441600   -0.000639520
     34        1           0.000015827    0.000064479    0.000206706
     35        1          -0.000213749   -0.000187162   -0.000603705
     36        8          -0.000214005    0.000148285    0.000108349
     37        1           0.000353596   -0.000089285   -0.000069173
     38        1           0.000040387   -0.000168014    0.000039733
     39        1          -0.000307426    0.000145189   -0.000180753
     40        1           0.000217897   -0.000638860    0.000526199
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003114153 RMS     0.000531462
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 00:27:43 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001310825 RMS     0.000294975
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29497D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00029   0.00076   0.00128   0.00167   0.00184
     Eigenvalues ---    0.00251   0.00272   0.00281   0.00379   0.00517
     Eigenvalues ---    0.00667   0.00796   0.01240   0.01330   0.01587
     Eigenvalues ---    0.01656   0.02019   0.02805   0.02862   0.03361
     Eigenvalues ---    0.03513   0.03620   0.03749   0.03796   0.03946
     Eigenvalues ---    0.04013   0.04203   0.04364   0.04394   0.04527
     Eigenvalues ---    0.04565   0.04702   0.04718   0.04778   0.04793
     Eigenvalues ---    0.04849   0.04896   0.04936   0.04962   0.04986
     Eigenvalues ---    0.05023   0.05065   0.05281   0.05362   0.05535
     Eigenvalues ---    0.05755   0.05858   0.06122   0.06852   0.07560
     Eigenvalues ---    0.07918   0.10018   0.12269   0.12623   0.12674
     Eigenvalues ---    0.12761   0.13013   0.13067   0.13224   0.13567
     Eigenvalues ---    0.14404   0.14708   0.15090   0.15153   0.15788
     Eigenvalues ---    0.15800   0.16051   0.16629   0.17478   0.17654
     Eigenvalues ---    0.18719   0.19082   0.19484   0.20230   0.21121
     Eigenvalues ---    0.22992   0.24123   0.24399   0.27517   0.27692
     Eigenvalues ---    0.29789   0.30435   0.31146   0.31242   0.31624
     Eigenvalues ---    0.31799   0.33373   0.34315   0.34791   0.34881
     Eigenvalues ---    0.35000   0.35187   0.35209   0.35223   0.35340
     Eigenvalues ---    0.35456   0.35571   0.35664   0.35925   0.36139
     Eigenvalues ---    0.36214   0.36294   0.36455   0.37257   0.46793
     Eigenvalues ---    0.46866   0.47348   0.47948   0.49481   0.50284
     Eigenvalues ---    0.54945   0.55892   0.81423   0.82172
 RFO step:  Lambda=-5.58837346D-04 EMin= 2.85820678D-04
 Quintic linear search produced a step of -0.30976.
 Iteration  1 RMS(Cart)=  0.07585368 RMS(Int)=  0.00191565
 Iteration  2 RMS(Cart)=  0.00351171 RMS(Int)=  0.00058927
 Iteration  3 RMS(Cart)=  0.00000564 RMS(Int)=  0.00058926
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00058926
 ITry= 1 IFail=0 DXMaxC= 2.94D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92602   0.00024  -0.00007  -0.00172  -0.00180   2.92423
    R2        2.86331   0.00017  -0.00158   0.00051  -0.00130   2.86201
    R3        2.78031   0.00034   0.00136   0.00039   0.00170   2.78201
    R4        2.05199   0.00040  -0.00073   0.00188   0.00115   2.05314
    R5        2.88228   0.00001   0.00013  -0.00108  -0.00095   2.88133
    R6        2.88509   0.00014  -0.00023   0.00078   0.00055   2.88564
    R7        2.05471   0.00016  -0.00013   0.00108   0.00095   2.05566
    R8        2.04817   0.00017   0.00023   0.00058   0.00081   2.04898
    R9        2.04866  -0.00008   0.00007  -0.00039  -0.00032   2.04834
   R10        2.05739  -0.00033  -0.00023   0.00002  -0.00022   2.05717
   R11        2.04990   0.00018   0.00026   0.00114   0.00140   2.05131
   R12        2.05354  -0.00009   0.00002  -0.00044  -0.00042   2.05312
   R13        2.04933  -0.00001   0.00001  -0.00009  -0.00008   2.04925
   R14        2.29570   0.00003  -0.00039  -0.00059  -0.00107   2.29463
   R15        2.45535   0.00006  -0.00014   0.00051   0.00037   2.45572
   R16        3.78394   0.00061   0.01047   0.01006   0.02069   3.80464
   R17        1.90405  -0.00076   0.00008  -0.00064  -0.00056   1.90348
   R18        1.90846  -0.00040  -0.00016  -0.00093  -0.00108   1.90738
   R19        3.93015  -0.00007  -0.00463   0.00856   0.00400   3.93415
   R20        3.83251  -0.00031   0.01137  -0.00201   0.01014   3.84265
   R21        3.92101  -0.00037  -0.01174   0.01730   0.00642   3.92743
   R22        4.58713  -0.00077  -0.01270  -0.04617  -0.05887   4.52825
   R23        2.05557   0.00011   0.00000   0.00033   0.00033   2.05590
   R24        2.05229   0.00002   0.00004  -0.00005  -0.00001   2.05228
   R25        2.04711  -0.00003   0.00013  -0.00025  -0.00012   2.04699
   R26        2.88158  -0.00003  -0.00009  -0.00006  -0.00015   2.88143
   R27        2.05091  -0.00002   0.00000  -0.00009  -0.00009   2.05082
   R28        2.88281   0.00022   0.00013   0.00063   0.00076   2.88357
   R29        2.91260   0.00007   0.00039   0.00037   0.00076   2.91336
   R30        2.05209   0.00006  -0.00004   0.00040   0.00036   2.05245
   R31        2.05409  -0.00013  -0.00016  -0.00009  -0.00024   2.05385
   R32        2.04960   0.00001   0.00000   0.00009   0.00009   2.04968
   R33        2.45454  -0.00053  -0.00074   0.00067  -0.00006   2.45448
   R34        1.81644   0.00011   0.00003   0.00029   0.00032   1.81677
   R35        2.79029  -0.00041  -0.00095  -0.00032  -0.00180   2.78849
   R36        2.86169  -0.00131  -0.00214  -0.00277  -0.00615   2.85553
   R37        2.05401  -0.00009   0.00026  -0.00018   0.00008   2.05408
   R38        1.90864   0.00016   0.00026  -0.00064  -0.00038   1.90825
   R39        1.90684  -0.00064  -0.00073  -0.00067  -0.00140   1.90544
   R40        2.29513  -0.00048  -0.00012  -0.00107  -0.00173   2.29340
   R41        1.80878   0.00032   0.00006   0.00060   0.00066   1.80944
    A1        1.95008  -0.00002  -0.00367   0.01255   0.00903   1.95911
    A2        1.94382  -0.00088   0.00047  -0.01362  -0.01341   1.93041
    A3        1.89453   0.00070   0.00034   0.00446   0.00482   1.89934
    A4        1.84724   0.00055   0.00014   0.00596   0.00627   1.85350
    A5        1.89590  -0.00028   0.00194  -0.00866  -0.00688   1.88901
    A6        1.93188  -0.00008   0.00080  -0.00072   0.00022   1.93210
    A7        1.96095   0.00049   0.00026   0.01049   0.01077   1.97172
    A8        1.92199  -0.00036  -0.00048  -0.00708  -0.00761   1.91438
    A9        1.86651   0.00003  -0.00075  -0.00403  -0.00476   1.86175
   A10        1.91016   0.00016   0.00160   0.00448   0.00609   1.91625
   A11        1.90062  -0.00045  -0.00052  -0.00817  -0.00868   1.89194
   A12        1.90233   0.00012  -0.00020   0.00399   0.00379   1.90612
   A13        1.97556  -0.00033  -0.00086  -0.00550  -0.00635   1.96921
   A14        1.90476  -0.00001  -0.00078   0.00139   0.00060   1.90535
   A15        1.93871   0.00056   0.00186   0.00487   0.00673   1.94544
   A16        1.86887  -0.00005   0.00022   0.00114   0.00135   1.87022
   A17        1.90189  -0.00006  -0.00075  -0.00031  -0.00106   1.90083
   A18        1.86984  -0.00012   0.00033  -0.00154  -0.00122   1.86861
   A19        1.98175   0.00036  -0.00027   0.00200   0.00171   1.98346
   A20        1.93591  -0.00016   0.00011  -0.00584  -0.00574   1.93017
   A21        1.90578   0.00001   0.00045   0.00346   0.00390   1.90968
   A22        1.88816  -0.00012  -0.00034  -0.00516  -0.00552   1.88265
   A23        1.86281  -0.00016  -0.00007   0.00500   0.00490   1.86772
   A24        1.88584   0.00005   0.00013   0.00090   0.00104   1.88688
   A25        2.11351  -0.00041  -0.00149   0.00471   0.00363   2.11714
   A26        2.10074   0.00026  -0.00097  -0.00492  -0.00609   2.09464
   A27        2.06893   0.00015   0.00242   0.00024   0.00247   2.07140
   A28        2.02783  -0.00003  -0.00435   0.00053  -0.00333   2.02449
   A29        1.92867   0.00047  -0.00094  -0.00469  -0.00580   1.92287
   A30        1.92218  -0.00029  -0.00126   0.00309   0.00168   1.92387
   A31        1.92058  -0.00053   0.00026   0.00001   0.00032   1.92090
   A32        1.85751  -0.00051  -0.00176  -0.00362  -0.00537   1.85214
   A33        1.96380  -0.00027  -0.00766  -0.01807  -0.02589   1.93791
   A34        1.86906   0.00115   0.01161   0.02444   0.03599   1.90506
   A35        1.39390   0.00020   0.00148  -0.00289  -0.00138   1.39252
   A36        1.60582   0.00033  -0.01334   0.00658  -0.01016   1.59565
   A37        1.70001   0.00040   0.03526   0.00144   0.03585   1.73586
   A38        1.77318  -0.00039   0.00023  -0.01878  -0.02186   1.75131
   A39        1.92387   0.00018  -0.02908   0.03598   0.00681   1.93068
   A40        1.39431  -0.00062  -0.00336  -0.00380  -0.00880   1.38551
   A41        1.65659   0.00038   0.02402   0.00971   0.03370   1.69028
   A42        1.73609   0.00016  -0.00736   0.02484   0.01718   1.75326
   A43        1.89163   0.00000   0.00014  -0.00010   0.00004   1.89167
   A44        1.94157  -0.00003  -0.00024   0.00006  -0.00018   1.94140
   A45        1.88264   0.00001   0.00002  -0.00022  -0.00021   1.88243
   A46        1.95269   0.00005  -0.00007   0.00050   0.00043   1.95312
   A47        1.88529   0.00001  -0.00002   0.00039   0.00037   1.88566
   A48        1.90787  -0.00004   0.00017  -0.00063  -0.00046   1.90741
   A49        1.86708  -0.00002   0.00016  -0.00019  -0.00003   1.86705
   A50        1.88517   0.00001  -0.00009   0.00113   0.00104   1.88621
   A51        1.81180   0.00000   0.00018  -0.00104  -0.00087   1.81093
   A52        1.94882   0.00004  -0.00009   0.00019   0.00010   1.94892
   A53        1.97050  -0.00012  -0.00097   0.00092  -0.00005   1.97045
   A54        1.97013   0.00008   0.00083  -0.00102  -0.00019   1.96994
   A55        1.94294  -0.00002   0.00011   0.00012   0.00022   1.94316
   A56        1.96788   0.00014  -0.00001   0.00177   0.00176   1.96964
   A57        1.91503  -0.00003  -0.00023  -0.00064  -0.00088   1.91415
   A58        1.88642  -0.00005   0.00022  -0.00028  -0.00006   1.88636
   A59        1.87866   0.00004  -0.00024   0.00038   0.00014   1.87880
   A60        1.86933  -0.00009   0.00015  -0.00145  -0.00130   1.86803
   A61        1.92813   0.00000   0.00050  -0.00033   0.00017   1.92829
   A62        1.96693   0.00012   0.00212  -0.00311  -0.00062   1.96631
   A63        2.02888   0.00028  -0.00072   0.00252   0.00196   2.03083
   A64        1.89908  -0.00007  -0.00018  -0.00189  -0.00219   1.89689
   A65        1.86838  -0.00028  -0.00176   0.00065  -0.00166   1.86672
   A66        1.86579   0.00000  -0.00024   0.00354   0.00328   1.86907
   A67        1.82319  -0.00007   0.00071  -0.00138  -0.00053   1.82265
   A68        1.93852   0.00041  -0.00227   0.01212   0.01120   1.94972
   A69        1.91226   0.00026  -0.00242   0.00629   0.00327   1.91554
   A70        1.93066  -0.00053   0.00761  -0.01973  -0.01266   1.91800
   A71        1.91823  -0.00022  -0.00008  -0.00242  -0.00247   1.91576
   A72        1.90849  -0.00007  -0.00165   0.00164  -0.00005   1.90844
   A73        1.85383   0.00015  -0.00116   0.00156   0.00011   1.85394
   A74        2.01479  -0.00010   0.00076  -0.00100  -0.00002   2.01477
   A75        2.13611   0.00004   0.00047  -0.00004   0.00067   2.13678
   A76        2.13142   0.00007  -0.00121   0.00110  -0.00056   2.13086
   A77        1.97290   0.00033   0.00430   0.00352   0.00928   1.98218
   A78        1.97884   0.00031  -0.00150  -0.00218  -0.00368   1.97515
   A79        3.16707  -0.00019   0.00171  -0.02166  -0.02324   3.14383
   A80        2.99971   0.00053  -0.01186   0.00370  -0.01155   2.98817
   A81        2.89826  -0.00078  -0.05982  -0.00780  -0.06693   2.83132
   A82        3.65036   0.00037  -0.04276   0.06231   0.01974   3.67009
    D1        0.96333  -0.00041  -0.00562  -0.09791  -0.10356   0.85977
    D2        3.09745  -0.00013  -0.00373  -0.08997  -0.09375   3.00370
    D3       -1.12111  -0.00016  -0.00466  -0.09138  -0.09605  -1.21717
    D4        3.02511  -0.00031  -0.00754  -0.09116  -0.09868   2.92643
    D5       -1.12395  -0.00003  -0.00564  -0.08322  -0.08887  -1.21282
    D6        0.94067  -0.00006  -0.00657  -0.08463  -0.09118   0.84949
    D7       -1.12693  -0.00050  -0.00600  -0.09780  -0.10377  -1.23070
    D8        1.00719  -0.00022  -0.00411  -0.08986  -0.09396   0.91323
    D9        3.07181  -0.00025  -0.00504  -0.09127  -0.09627   2.97554
   D10        1.69898  -0.00089  -0.02621   0.04347   0.01753   1.71651
   D11       -1.43646  -0.00062  -0.02239   0.03707   0.01471  -1.42175
   D12       -0.41969  -0.00016  -0.02478   0.04905   0.02466  -0.39503
   D13        2.72805   0.00012  -0.02095   0.04265   0.02185   2.74990
   D14       -2.49475  -0.00022  -0.02679   0.05109   0.02456  -2.47019
   D15        0.65299   0.00006  -0.02297   0.04469   0.02174   0.67473
   D16        0.53475   0.00027  -0.00265  -0.05045  -0.05296   0.48179
   D17        2.58207  -0.00025  -0.00613  -0.05585  -0.06201   2.52006
   D18       -1.64455   0.00066   0.00755  -0.02403  -0.01634  -1.66089
   D19        2.65746   0.00008  -0.00676  -0.03920  -0.04576   2.61170
   D20       -1.57841  -0.00044  -0.01024  -0.04460  -0.05481  -1.63322
   D21        0.47816   0.00047   0.00344  -0.01278  -0.00914   0.46902
   D22       -1.57464   0.00003  -0.00395  -0.04643  -0.05023  -1.62487
   D23        0.47267  -0.00049  -0.00743  -0.05183  -0.05928   0.41340
   D24        2.52924   0.00041   0.00625  -0.02001  -0.01361   2.51564
   D25       -1.11393  -0.00024   0.00588  -0.04450  -0.03859  -1.15252
   D26        3.09001   0.00004   0.00669  -0.04338  -0.03667   3.05334
   D27        1.03226  -0.00014   0.00566  -0.04526  -0.03958   0.99269
   D28        3.02845  -0.00023   0.00517  -0.04581  -0.04067   2.98778
   D29        0.94920   0.00006   0.00598  -0.04470  -0.03875   0.91045
   D30       -1.10855  -0.00012   0.00495  -0.04657  -0.04165  -1.15020
   D31        0.95050  -0.00020   0.00477  -0.04843  -0.04365   0.90685
   D32       -1.12875   0.00009   0.00558  -0.04732  -0.04173  -1.17048
   D33        3.09668  -0.00010   0.00456  -0.04919  -0.04463   3.05205
   D34        1.05562  -0.00018   0.00044  -0.06711  -0.06667   0.98895
   D35       -1.07496  -0.00017   0.00100  -0.05739  -0.05640  -1.13136
   D36        3.13186  -0.00014   0.00049  -0.05712  -0.05662   3.07524
   D37       -3.06373   0.00030   0.00154  -0.05561  -0.05409  -3.11782
   D38        1.08888   0.00031   0.00209  -0.04590  -0.04382   1.04506
   D39       -0.98748   0.00034   0.00159  -0.04563  -0.04405  -1.03153
   D40       -0.98683  -0.00008   0.00174  -0.06052  -0.05877  -1.04560
   D41       -3.11741  -0.00007   0.00229  -0.05080  -0.04850   3.11727
   D42        1.08941  -0.00004   0.00179  -0.05053  -0.04873   1.04068
   D43        0.12726  -0.00035   0.03415  -0.06193  -0.02800   0.09927
   D44       -3.02037  -0.00062   0.03036  -0.05567  -0.02525  -3.04562
   D45       -0.04926  -0.00010  -0.01467   0.03590   0.02136  -0.02790
   D46        3.09833   0.00017  -0.01090   0.02964   0.01861   3.11694
   D47        0.13673   0.00045  -0.02366   0.03914   0.01574   0.15247
   D48        2.76956   0.00008   0.01911  -0.02317  -0.00400   2.76556
   D49       -1.77142   0.00031   0.01057   0.00292   0.01387  -1.75755
   D50        3.09703   0.00006   0.00525  -0.04840  -0.04357   3.05346
   D51        1.04245   0.00017   0.02037  -0.05365  -0.03224   1.01022
   D52       -1.00213   0.00017   0.03077  -0.04890  -0.02105  -1.02318
   D53       -0.35841  -0.00036   0.00936  -0.00953  -0.00043  -0.35884
   D54        3.02652   0.00042   0.06918  -0.00173   0.06650   3.09302
   D55        1.28607   0.00012   0.05099  -0.01448   0.03670   1.32277
   D56       -2.51740  -0.00038   0.01572   0.00947   0.02475  -2.49265
   D57        0.86752   0.00040   0.07554   0.01727   0.09168   0.95921
   D58       -0.87292   0.00009   0.05736   0.00452   0.06188  -0.81104
   D59        1.73075  -0.00033   0.01511   0.00874   0.02395   1.75470
   D60       -1.16751   0.00045   0.07493   0.01654   0.09089  -1.07662
   D61       -2.90795   0.00015   0.05675   0.00378   0.06108  -2.84687
   D62        2.84264   0.00014   0.04885   0.03968   0.08829   2.93093
   D63        0.48882   0.00007   0.07889   0.03305   0.11348   0.60230
   D64       -1.46807   0.00019   0.05912   0.04347   0.10265  -1.36542
   D65        3.01724  -0.00008   0.04296  -0.08255  -0.03828   2.97896
   D66        0.89472  -0.00023   0.04612  -0.09166  -0.04482   0.84991
   D67       -1.14327  -0.00026   0.04453  -0.08574  -0.03948  -1.18275
   D68        0.40975   0.00020   0.00711  -0.02266  -0.01575   0.39400
   D69       -1.71277   0.00004   0.01026  -0.03177  -0.02228  -1.73505
   D70        2.53243   0.00002   0.00867  -0.02585  -0.01695   2.51548
   D71       -1.31406   0.00014   0.01903  -0.04609  -0.02691  -1.34097
   D72        2.84661  -0.00002   0.02218  -0.05519  -0.03345   2.81316
   D73        0.80862  -0.00004   0.02059  -0.04927  -0.02812   0.78051
   D74        3.03818   0.00047   0.04836   0.02948   0.07608   3.11426
   D75       -0.29892  -0.00026  -0.01034   0.02024   0.01015  -0.28877
   D76        1.33040   0.00000   0.01509   0.02543   0.04048   1.37088
   D77       -1.06856   0.00004   0.00488  -0.01075  -0.00587  -1.07443
   D78       -3.12762   0.00002   0.00494  -0.01211  -0.00717  -3.13479
   D79        0.91360  -0.00003   0.00469  -0.01164  -0.00695   0.90665
   D80        3.09611   0.00002   0.00491  -0.01101  -0.00610   3.09001
   D81        1.03704   0.00000   0.00498  -0.01237  -0.00739   1.02965
   D82       -1.20492  -0.00005   0.00473  -0.01191  -0.00718  -1.21210
   D83        1.00866   0.00000   0.00486  -0.01139  -0.00653   1.00213
   D84       -1.05041  -0.00002   0.00493  -0.01275  -0.00782  -1.05823
   D85        2.99081  -0.00007   0.00467  -0.01228  -0.00761   2.98320
   D86       -3.06472  -0.00003   0.00443  -0.02560  -0.02117  -3.08589
   D87        1.09493  -0.00005   0.00407  -0.02659  -0.02253   1.07240
   D88       -0.98699  -0.00001   0.00404  -0.02546  -0.02142  -1.00841
   D89       -1.01653  -0.00003   0.00452  -0.02503  -0.02051  -1.03704
   D90       -3.14007  -0.00004   0.00416  -0.02602  -0.02187   3.12125
   D91        1.06120  -0.00001   0.00413  -0.02489  -0.02076   1.04044
   D92        1.22563  -0.00008   0.00381  -0.02446  -0.02065   1.20498
   D93       -0.89791  -0.00010   0.00345  -0.02545  -0.02201  -0.91992
   D94       -2.97983  -0.00006   0.00343  -0.02433  -0.02090  -3.00073
   D95       -0.75672  -0.00004   0.00795  -0.01367  -0.00586  -0.76258
   D96       -2.92260   0.00002   0.00916  -0.01396  -0.00463  -2.92724
   D97        1.30946  -0.00002   0.00884  -0.01241  -0.00359   1.30586
   D98       -2.77224   0.00004   0.00811  -0.01326  -0.00529  -2.77754
   D99        1.34506   0.00010   0.00932  -0.01355  -0.00407   1.34099
   D100      -0.70606   0.00006   0.00900  -0.01201  -0.00303  -0.70909
   D101       1.28009   0.00001   0.00836  -0.01344  -0.00523   1.27487
   D102      -0.88579   0.00007   0.00956  -0.01373  -0.00400  -0.88979
   D103      -2.93691   0.00003   0.00925  -0.01219  -0.00296  -2.93987
   D104      -3.09209   0.00007   0.00139   0.00223   0.00360  -3.08849
   D105       0.00574   0.00017   0.00202   0.00371   0.00575   0.01148
   D106      -2.69719  -0.00039  -0.00269   0.01963   0.01689  -2.68030
   D107      -0.57817   0.00005  -0.00725   0.03391   0.02679  -0.55137
   D108       1.45041   0.00006  -0.00964   0.03535   0.02549   1.47590
   D109      -0.44528  -0.00017  -0.00348   0.02115   0.01769  -0.42759
   D110       1.67374   0.00027  -0.00804   0.03544   0.02759   1.70134
   D111      -2.58087   0.00029  -0.01042   0.03688   0.02629  -2.55458
   D112       1.50042  -0.00037  -0.00357   0.02147   0.01781   1.51823
   D113      -2.66374   0.00007  -0.00813   0.03575   0.02771  -2.63603
   D114      -0.63517   0.00008  -0.01051   0.03720   0.02641  -0.60876
   D115      -0.74951   0.00005  -0.00255  -0.00859  -0.01117  -0.76068
   D116       2.43572  -0.00006  -0.00322  -0.01004  -0.01334   2.42238
   D117      -2.96531  -0.00008  -0.00337  -0.00685  -0.01041  -2.97572
   D118       0.21992  -0.00018  -0.00404  -0.00830  -0.01258   0.20734
   D119       1.34304   0.00007  -0.00268  -0.01049  -0.01318   1.32986
   D120      -1.75492  -0.00003  -0.00336  -0.01194  -0.01535  -1.77027
   D121      -2.97617   0.00023   0.01093  -0.01354  -0.00280  -2.97897
   D122       0.11876   0.00033   0.01165  -0.01201  -0.00050   0.11826
         Item               Value     Threshold  Converged?
 Maximum Force            0.001311     0.000450     NO 
 RMS     Force            0.000295     0.000300     YES
 Maximum Displacement     0.293732     0.001800     NO 
 RMS     Displacement     0.075658     0.001200     NO 
 Predicted change in Energy=-3.682921D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 00:27:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.801595   -0.297773   -0.695286
      2          6           0        3.659981    0.829489   -0.073191
      3          6           0        4.875149    0.303727    0.682951
      4          1           0        4.607146   -0.266759    1.565204
      5          1           0        5.477719    1.141425    1.014733
      6          1           0        5.506783   -0.310825    0.043862
      7          6           0        4.109648    1.796392   -1.166204
      8          1           0        3.288789    2.227828   -1.730452
      9          1           0        4.771403    1.297713   -1.868913
     10          1           0        4.653625    2.620145   -0.717340
     11          6           0        2.483608   -1.392853    0.301424
     12          8           0        1.419701   -1.424534    0.885839
     13          7           0        1.505697    0.230232   -1.152633
     14          1           0        1.592594    1.204839   -1.391805
     15          1           0        1.215271   -0.240680   -1.996825
     16         29           0        0.060194   -0.052078    0.318750
     17          1           0       -3.867065    1.549447   -1.323348
     18          1           0       -5.213388    1.786823    0.734259
     19          1           0       -5.592063    0.069354    0.692117
     20          6           0       -5.317149    0.922881    0.084431
     21          6           0       -4.038228    0.669887   -0.706351
     22          1           0       -4.405159   -1.438886   -1.070273
     23          6           0       -4.176487   -0.536729   -1.630146
     24          1           0       -3.281765   -0.722566   -2.218519
     25          8           0       -3.649579   -1.159663    1.534164
     26          6           0       -2.784197    0.599444    0.187645
     27          1           0       -6.131583    1.120929   -0.604939
     28          7           0       -1.537251    0.846869   -0.561566
     29          6           0       -2.584949   -0.681447    0.964170
     30          8           0       -1.494418   -1.200698    1.082437
     31          1           0       -3.433716   -1.944852    2.045197
     32          1           0       -4.987978   -0.369590   -2.330150
     33         17           0        0.339819    1.535195    2.091991
     34          1           0        3.019699    1.357178    0.630306
     35          1           0        3.349765   -0.739852   -1.522635
     36          8           0        3.358790   -2.321166    0.548443
     37          1           0        4.158775   -2.232313    0.029824
     38          1           0       -2.856734    1.370253    0.950605
     39          1           0       -1.636680    0.513719   -1.509631
     40          1           0       -1.378631    1.840456   -0.627306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547433   0.000000
     3  C    2.561438   1.524733   0.000000
     4  H    2.893232   2.187058   1.084274   0.000000
     5  H    3.486703   2.141275   1.083932   1.744677   0.000000
     6  H    2.804381   2.173637   1.088609   1.767984   1.747131
     7  C    2.513622   1.527016   2.496680   3.459001   2.656518
     8  H    2.772650   2.199920   3.470334   4.338477   3.675287
     9  H    2.793407   2.163125   2.740580   3.777263   2.972999
    10  H    3.456118   2.146789   2.715820   3.680541   2.421946
    11  C    1.514512   2.542242   2.956926   2.715629   3.986989
    12  O    2.383103   3.319521   3.868872   3.458582   4.802944
    13  N    1.472177   2.482991   3.837704   4.153628   4.615702
    14  H    2.050528   2.480668   3.986449   4.471803   4.570519
    15  H    2.052726   3.289717   4.568619   4.918694   5.398904
    16  Cu   2.933242   3.726827   4.841800   4.719588   5.590923
    17  H    6.948216   7.664049   9.055571   9.135349   9.641478
    18  H    8.404111   8.961313  10.197097  10.067302  10.714242
    19  H    8.515466   9.314710  10.469839  10.242027  11.126253
    20  C    8.246936   8.978999  10.228612  10.104433  10.837084
    21  C    6.907942   7.725851   9.028428   8.987756   9.681825
    22  H    7.306165   8.437190   9.603884   9.462624  10.424803
    23  C    7.044479   8.105609   9.380240   9.350688  10.149645
    24  H    6.285535   7.429612   8.718202   8.761235   9.521394
    25  O    6.879748   7.744028   8.691205   8.304923   9.427215
    26  C    5.725874   6.453556   7.681039   7.568351   8.320882
    27  H    9.045581   9.810322  11.111914  11.043347  11.721760
    28  N    4.489283   5.220156   6.554593   6.596736   7.195921
    29  C    5.649412   6.508318   7.530120   7.229070   8.266320
    30  O    4.736169   5.659060   6.557001   6.191477   7.355326
    31  H    7.007297   7.906015   8.714875   8.228113   9.486866
    32  H    7.959609   9.017696  10.335056  10.356194  11.090636
    33  Cl   4.145965   4.026103   4.906233   4.662041   5.264367
    34  H    2.131579   1.087807   2.134297   2.455849   2.497238
    35  H    1.086477   2.158693   2.877579   3.367429   3.808626
    36  O    2.439559   3.225488   3.034386   2.610131   4.086175
    37  H    2.471876   3.103876   2.715007   2.534133   3.753900
    38  H    6.124373   6.618773   7.809681   7.665967   8.337841
    39  H    4.584753   5.497062   6.874258   7.003508   7.575032
    40  H    4.695841   5.168820   6.571763   6.713939   7.084805
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.802965   0.000000
     8  H    3.809521   1.085506   0.000000
     9  H    2.605166   1.086463   1.755685   0.000000
    10  H    3.146092   1.084416   1.744444   1.757503   0.000000
    11  C    3.221290   3.869008   4.229204   4.145301   4.674506
    12  O    4.318971   4.671302   4.866027   5.121836   5.421059
    13  N    4.211061   3.038684   2.739285   3.509617   3.976256
    14  H    4.436130   2.595455   2.009543   3.215755   3.439171
    15  H    4.752515   3.635520   3.234805   3.876737   4.652277
    16  Cu   5.459656   4.692547   4.452081   5.366870   5.414228
    17  H    9.653958   7.982082   7.199457   8.659339   8.609053
    18  H   10.945266   9.514770   8.863199  10.330140  10.007972
    19  H   11.124260  10.027921   9.455019  10.745659  10.652100
    20  C   10.894089   9.549429   8.891505  10.282749  10.145929
    21  C    9.624544   8.238225   7.560499   8.908160   8.907970
    22  H   10.037948   9.109234   8.548535   9.609167   9.932867
    23  C    9.829500   8.620831   7.961356   9.137119   9.421781
    24  H    9.084408   7.879435   7.219086   8.310070   8.740576
    25  O    9.315604   8.731314   8.382945   9.409174   9.396776
    26  C    8.342039   7.126758   6.573575   7.861559   7.760375
    27  H   11.744038  10.278817   9.551723  10.977431  10.889490
    28  N    7.164162   5.758007   5.154028   6.458447   6.441717
    29  C    8.152329   7.449551   7.087008   8.127691   8.131725
    30  O    7.133535   6.741253   6.522745   7.362951   7.458986
    31  H    9.306337   9.011788   8.766918   9.651863   9.688957
    32  H   10.760083   9.424067   8.695463   9.911516  10.222532
    33  Cl   5.856632   4.989556   4.877217   5.948454   5.261025
    34  H    3.051514   2.146706   2.530538   3.052556   2.465958
    35  H    2.700131   2.671516   2.975572   2.508513   3.692984
    36  O    2.984953   4.523061   5.088380   4.575519   5.262638
    37  H    2.347219   4.202780   4.873224   4.054825   4.934520
    38  H    8.578847   7.293349   6.759509   8.132861   7.794213
    39  H    7.356785   5.897752   5.219883   6.465854   6.680770
    40  H    7.244819   5.514848   4.811631   6.297545   6.083102
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214266   0.000000
    13  N    2.388513   2.626978   0.000000
    14  H    3.226288   3.482981   1.007280   0.000000
    15  H    2.866728   3.122988   1.009339   1.611815   0.000000
    16  Cu   2.769641   2.013327   2.081861   2.618032   2.594545
    17  H    7.185267   6.455615   5.534984   5.470953   5.430311
    18  H    8.339150   7.371137   7.150485   7.154037   7.273050
    19  H    8.216274   7.171755   7.335338   7.566463   7.325731
    20  C    8.140117   7.178980   6.968595   7.071303   6.953993
    21  C    6.914105   6.058932   5.579208   5.697559   5.485773
    22  H    7.024156   6.144556   6.142553   6.562447   5.820947
    23  C    6.987187   6.199653   5.753561   6.030935   5.412316
    24  H    6.327631   5.677462   4.996371   5.306385   4.528211
    25  O    6.260192   5.117429   5.977253   6.452328   6.081051
    26  C    5.633113   4.717703   4.509529   4.692278   4.633947
    27  H    9.020095   8.107015   7.708525   7.764607   7.600500
    28  N    4.682778   3.999727   3.160559   3.257817   3.289242
    29  C    5.160969   4.073762   4.695253   5.153694   4.837711
    30  O    4.058521   2.929307   4.005470   4.630133   4.212589
    31  H    6.193558   5.017020   6.273349   6.855460   6.391809
    32  H    7.987292   7.246643   6.626775   6.831050   6.213535
    33  Cl   4.046656   3.373565   3.686433   3.716910   4.542969
    34  H    2.821033   3.219195   2.596359   2.479671   3.565239
    35  H    2.122223   3.161438   2.116258   2.624231   2.242786
    36  O    1.299511   2.162834   3.582910   4.395079   3.924473
    37  H    1.893316   2.981241   3.808039   4.518886   4.091226
    38  H    6.047763   5.109102   4.975345   5.030981   5.278605
    39  H    4.887914   4.340111   3.175271   3.304504   2.990001
    40  H    5.121885   4.558555   3.344867   3.133153   3.596531
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.548047   0.000000
    18  H    5.600435   2.470360   0.000000
    19  H    5.665877   3.037827   1.759225   0.000000
    20  C    5.470033   2.115932   1.086020   1.083221   0.000000
    21  C    4.285922   1.087938   2.168849   2.175030   1.524789
    22  H    4.877704   3.046921   3.783486   2.605676   2.782626
    23  C    4.688555   2.131196   3.473394   2.786412   2.524151
    24  H    4.249232   2.511165   4.329792   3.799529   3.486239
    25  O    4.057880   3.943596   3.430325   2.448014   3.036364
    26  C    2.920998   2.087632   2.758555   2.901655   2.555603
    27  H    6.369243   2.414080   1.754978   1.754778   1.085245
    28  N    2.033443   2.549895   4.009571   4.314829   3.835455
    29  C    2.794541   3.442884   3.613019   3.111342   3.288271
    30  O    2.078308   4.356668   4.783017   4.307677   4.485407
    31  H    4.332507   4.872886   4.337187   3.247509   3.951686
    32  H    5.709774   2.439836   3.753868   3.113147   2.758448
    33  Cl   2.396249   5.418729   5.722313   6.268617   6.033781
    34  H    3.292680   7.161093   8.244945   8.707742   8.365980
    35  H    3.832102   7.573852   9.208976   9.247498   8.970102
    36  O    4.010269   8.408224   9.507489   9.265690   9.274215
    37  H    4.651373   8.974793  10.221895  10.040675   9.987561
    38  H    3.306166   2.494742   2.402947   3.039931   2.646515
    39  H    2.557828   2.466182   4.410065   4.548649   4.031662
    40  H    2.558695   2.600282   4.069656   4.757173   4.106146
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171174   0.000000
    23  C    1.525920   1.086110   0.000000
    24  H    2.190391   1.758863   1.086852   0.000000
    25  O    2.918597   2.726161   3.267803   3.795915   0.000000
    26  C    1.541682   2.892173   2.556115   2.790145   2.378331
    27  H    2.143796   3.122456   2.760666   3.758135   3.992143
    28  N    2.511408   3.702479   3.165719   2.872621   3.588897
    29  C    2.593986   2.832990   3.047033   3.258336   1.298853
    30  O    3.629025   3.628127   3.872009   3.784116   2.202376
    31  H    3.843607   3.302402   4.005330   4.438057   0.961392
    32  H    2.149246   1.752245   1.084646   1.745914   4.165147
    33  Cl   5.267521   6.431165   6.208397   6.065793   4.846516
    34  H    7.216187   8.114090   7.776994   7.221467   7.185451
    35  H    7.565455   7.799495   7.529760   6.667963   7.649253
    36  O    8.076929   7.979822   8.044307   7.369435   7.172027
    37  H    8.726717   8.670681   8.666436   7.918082   8.023965
    38  H    2.152195   3.791150   3.469668   3.821503   2.714704
    39  H    2.537140   3.416163   2.751106   2.176517   4.014555
    40  H    2.906878   4.484436   3.805876   3.566925   4.339340
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479242   0.000000
    28  N    1.475605   4.602704   0.000000
    29  C    1.511084   4.276596   2.400269   0.000000
    30  O    2.388451   5.453484   2.626235   1.213617   0.000000
    31  H    3.216492   4.868339   4.264446   1.866873   2.289443
    32  H    3.483528   2.550653   4.063887   4.089541   4.953933
    33  Cl   3.776459   7.023111   3.322431   3.839239   3.445103
    34  H    5.869866   9.237295   4.737802   5.973236   5.208110
    35  H    6.507247   9.705701   5.227261   6.434939   5.519501
    36  O    6.811493  10.160979   5.936310   6.179769   5.009414
    37  H    7.499909  10.841524   6.501986   6.982551   5.842159
    38  H    1.086975   3.634077   2.074036   2.069668   2.912571
    39  H    2.050583   4.625076   1.009804   2.906429   3.110994
    40  H    2.044473   4.807159   1.008314   3.216830   3.490737
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.903147   0.000000
    33  Cl   5.133466   7.181153   0.000000
    34  H    7.385925   8.710276   3.057772   0.000000
    35  H    7.758677   8.384934   5.225049   3.023514   0.000000
    36  O    6.965631   9.042316   5.135002   3.694848   2.605764
    37  H    7.860679   9.628204   5.747267   3.813466   2.300450
    38  H    3.538497   4.281659   3.398223   5.885170   7.006432
    39  H    4.680888   3.561556   4.233396   5.193518   5.141618
    40  H    5.068945   4.561947   3.231228   4.600049   5.460524
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957516   0.000000
    38  H    7.240238   7.940006   0.000000
    39  H    6.101390   6.595295   2.876620   0.000000
    40  H    6.414408   6.905225   2.212619   1.614100   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.55D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.817782   -0.172417   -0.974199
      2          6           0       -3.672597   -0.853464    0.121253
      3          6           0       -4.889080   -0.028015    0.525747
      4          1           0       -4.622491    0.901744    1.015775
      5          1           0       -5.489040   -0.597867    1.225908
      6          1           0       -5.522754    0.193886   -0.331159
      7          6           0       -4.119737   -2.232513   -0.358399
      8          1           0       -3.297780   -2.882794   -0.640966
      9          1           0       -4.783208   -2.142870   -1.214069
     10          1           0       -4.661107   -2.732794    0.436961
     11          6           0       -2.502736    1.271008   -0.641007
     12          8           0       -1.438736    1.587080   -0.148618
     13          7           0       -1.520465   -0.853481   -1.117121
     14          1           0       -1.604533   -1.820747   -0.848897
     15          1           0       -1.231723   -0.854933   -2.084277
     16         29           0       -0.075328    0.115947    0.025653
     17          1           0        3.856152   -2.074510   -0.630167
     18          1           0        5.203852   -1.271879    1.278279
     19          1           0        5.577389    0.206446    0.400840
     20          6           0        5.304822   -0.835912    0.288745
     21          6           0        4.024893   -1.005144   -0.522503
     22          1           0        4.385412    0.657071   -1.871971
     23          6           0        4.159249   -0.404205   -1.918659
     24          1           0        3.263783   -0.532076   -2.521185
     25          8           0        3.631523    1.685528    0.537568
     26          6           0        2.770951   -0.509505    0.224998
     27          1           0        6.119617   -1.343841   -0.217095
     28          7           0        1.524502   -1.094801   -0.305289
     29          6           0        2.568138    0.987032    0.276161
     30          8           0        1.476102    1.495117    0.127252
     31          1           0        3.413487    2.619810    0.599642
     32          1           0        4.971004   -0.890383   -2.448888
     33         17           0       -0.349635   -0.401884    2.349145
     34          1           0       -3.030514   -0.968077    0.991837
     35          1           0       -3.367540   -0.192827   -1.911099
     36          8           0       -3.380602    2.199384   -0.878064
     37          1           0       -4.180489    1.866272   -1.285562
     38          1           0        2.846037   -0.808474    1.267348
     39          1           0        1.622626   -1.267683   -1.295333
     40          1           0        1.368825   -1.993970    0.123613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6753567      0.1699324      0.1658017
 Leave Link  202 at Tue Jul 20 00:27:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2162.5133185079 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2787
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.66D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.78%
 GePol: Cavity surface area                          =    366.770 Ang**2
 GePol: Cavity volume                                =    399.626 Ang**3
 Leave Link  301 at Tue Jul 20 00:27:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.52D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   592   592   592   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 00:27:44 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 00:27:44 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999775    0.021105   -0.000035    0.002214 Ang=   2.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74770908827    
 Leave Link  401 at Tue Jul 20 00:27:49 2021, MaxMem=  4294967296 cpu:        83.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23302107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   1892.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.20D-15 for   2303    836.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    316.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.94D-08 for   2022   2019.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    314.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.68D-15 for   2148    156.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    309.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.06D-15 for   2720   1739.
 E= -2905.07842144874    
 DIIS: error= 2.81D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07842144874     IErMin= 1 ErrMin= 2.81D-03
 ErrMax= 2.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-02 BMatP= 4.77D-02
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.19D-03 MaxDP=5.00D-01              OVMax= 1.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.08D-03    CP:  9.75D-01
 E= -2905.09598187230     Delta-E=       -0.017560423565 Rises=F Damp=F
 DIIS: error= 4.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09598187230     IErMin= 2 ErrMin= 4.99D-04
 ErrMax= 4.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.77D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=2.97D-02 DE=-1.76D-02 OVMax= 4.69D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  9.74D-01  1.06D+00
 E= -2905.09653141354     Delta-E=       -0.000549541233 Rises=F Damp=F
 DIIS: error= 2.31D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09653141354     IErMin= 3 ErrMin= 2.31D-04
 ErrMax= 2.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 1.17D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03
 Coeff-Com: -0.534D-01 0.422D+00 0.632D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.532D-01 0.421D+00 0.633D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=8.56D-03 DE=-5.50D-04 OVMax= 1.52D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.30D-05    CP:  9.74D-01  1.06D+00  9.00D-01
 E= -2905.09658183053     Delta-E=       -0.000050416989 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09658183053     IErMin= 4 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 3.36D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.346D-02-0.214D-01 0.315D+00 0.710D+00
 Coeff-En:   0.000D+00 0.000D+00 0.246D-01 0.975D+00
 Coeff:     -0.345D-02-0.214D-01 0.315D+00 0.710D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.92D-05 MaxDP=6.61D-03 DE=-5.04D-05 OVMax= 7.70D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  9.74D-01  1.06D+00  9.45D-01  1.15D+00
 E= -2905.09659505076     Delta-E=       -0.000013220229 Rises=F Damp=F
 DIIS: error= 7.33D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09659505076     IErMin= 5 ErrMin= 7.33D-05
 ErrMax= 7.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 8.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-02-0.433D-01 0.107D+00 0.359D+00 0.575D+00
 Coeff:      0.229D-02-0.433D-01 0.107D+00 0.359D+00 0.575D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.42D-06 MaxDP=1.73D-03 DE=-1.32D-05 OVMax= 5.15D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.72D-06    CP:  9.74D-01  1.06D+00  9.66D-01  1.14D+00  8.75D-01
 E= -2905.09659737968     Delta-E=       -0.000002328926 Rises=F Damp=F
 DIIS: error= 6.92D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09659737968     IErMin= 6 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 9.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.180D-01 0.107D-01 0.763D-01 0.261D+00 0.668D+00
 Coeff:      0.151D-02-0.180D-01 0.107D-01 0.763D-01 0.261D+00 0.668D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=4.44D-04 DE=-2.33D-06 OVMax= 5.47D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  9.74D-01  1.06D+00  9.67D-01  1.15D+00  8.76D-01
                    CP:  1.25D+00
 E= -2905.09659868873     Delta-E=       -0.000001309050 Rises=F Damp=F
 DIIS: error= 6.59D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09659868873     IErMin= 7 ErrMin= 6.59D-05
 ErrMax= 6.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03 0.760D-02-0.332D-01-0.949D-01-0.848D-01 0.255D+00
 Coeff-Com:  0.950D+00
 Coeff:     -0.158D-03 0.760D-02-0.332D-01-0.949D-01-0.848D-01 0.255D+00
 Coeff:      0.950D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=4.50D-04 DE=-1.31D-06 OVMax= 8.26D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  9.74D-01  1.06D+00  9.68D-01  1.15D+00  9.25D-01
                    CP:  1.49D+00  1.57D+00
 E= -2905.09660037443     Delta-E=       -0.000001685694 Rises=F Damp=F
 DIIS: error= 5.77D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09660037443     IErMin= 8 ErrMin= 5.77D-05
 ErrMax= 5.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 1.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02 0.143D-01-0.980D-02-0.590D-01-0.200D+00-0.497D+00
 Coeff-Com:  0.289D-01 0.172D+01
 Coeff:     -0.115D-02 0.143D-01-0.980D-02-0.590D-01-0.200D+00-0.497D+00
 Coeff:      0.289D-01 0.172D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.08D-06 MaxDP=9.70D-04 DE=-1.69D-06 OVMax= 1.66D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  9.74D-01  1.06D+00  9.69D-01  1.15D+00  9.62D-01
                    CP:  1.77D+00  2.40D+00  2.64D+00
 E= -2905.09660310104     Delta-E=       -0.000002726616 Rises=F Damp=F
 DIIS: error= 4.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09660310104     IErMin= 9 ErrMin= 4.37D-05
 ErrMax= 4.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 7.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-03-0.292D-02 0.326D-01 0.861D-01 0.108D-01-0.483D+00
 Coeff-Com: -0.113D+01 0.763D+00 0.173D+01
 Coeff:     -0.280D-03-0.292D-02 0.326D-01 0.861D-01 0.108D-01-0.483D+00
 Coeff:     -0.113D+01 0.763D+00 0.173D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.64D-06 MaxDP=1.92D-03 DE=-2.73D-06 OVMax= 2.71D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.73D-06    CP:  9.74D-01  1.06D+00  9.73D-01  1.12D+00  9.34D-01
                    CP:  2.18D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2905.09660591494     Delta-E=       -0.000002813900 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09660591494     IErMin=10 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 4.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D-03-0.108D-01 0.207D-01 0.745D-01 0.135D+00 0.102D+00
 Coeff-Com: -0.505D+00-0.773D+00 0.752D+00 0.120D+01
 Coeff:      0.623D-03-0.108D-01 0.207D-01 0.745D-01 0.135D+00 0.102D+00
 Coeff:     -0.505D+00-0.773D+00 0.752D+00 0.120D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.37D-06 MaxDP=1.43D-03 DE=-2.81D-06 OVMax= 1.99D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  9.74D-01  1.06D+00  9.80D-01  1.09D+00  9.12D-01
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2905.09660669314     Delta-E=       -0.000000778198 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09660669314     IErMin=11 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.206D-02 0.320D-03 0.541D-02 0.266D-01 0.897D-01
 Coeff-Com:  0.351D-01-0.264D+00-0.713D-01 0.263D+00 0.917D+00
 Coeff:      0.178D-03-0.206D-02 0.320D-03 0.541D-02 0.266D-01 0.897D-01
 Coeff:      0.351D-01-0.264D+00-0.713D-01 0.263D+00 0.917D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.78D-04 DE=-7.78D-07 OVMax= 3.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.25D-01
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.12D+00
 E= -2905.09660671726     Delta-E=       -0.000000024123 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09660671726     IErMin=12 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-04 0.105D-02-0.383D-02-0.109D-01-0.143D-01 0.303D-01
 Coeff-Com:  0.104D+00 0.249D-01-0.180D+00-0.100D+00 0.441D+00 0.708D+00
 Coeff:     -0.331D-04 0.105D-02-0.383D-02-0.109D-01-0.143D-01 0.303D-01
 Coeff:      0.104D+00 0.249D-01-0.180D+00-0.100D+00 0.441D+00 0.708D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=7.46D-05 DE=-2.41D-08 OVMax= 7.07D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.23D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.19D+00  1.01D+00
 E= -2905.09660672024     Delta-E=       -0.000000002980 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09660672024     IErMin=13 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 5.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-04 0.717D-03-0.142D-02-0.446D-02-0.104D-01-0.303D-02
 Coeff-Com:  0.253D-01 0.575D-01-0.515D-01-0.777D-01 0.283D-02 0.262D+00
 Coeff-Com:  0.800D+00
 Coeff:     -0.412D-04 0.717D-03-0.142D-02-0.446D-02-0.104D-01-0.303D-02
 Coeff:      0.253D-01 0.575D-01-0.515D-01-0.777D-01 0.283D-02 0.262D+00
 Coeff:      0.800D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=2.68D-05 DE=-2.98D-09 OVMax= 2.26D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.76D-08    CP:  9.74D-01  1.06D+00  9.80D-01  1.09D+00  9.21D-01
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.19D+00  9.93D-01  1.25D+00
 E= -2905.09660672121     Delta-E=       -0.000000000970 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09660672121     IErMin=14 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-07-0.117D-03 0.672D-03 0.176D-02 0.134D-02-0.858D-02
 Coeff-Com: -0.195D-01 0.472D-02 0.342D-01 0.938D-02-0.108D+00-0.115D+00
 Coeff-Com:  0.140D+00 0.106D+01
 Coeff:     -0.306D-07-0.117D-03 0.672D-03 0.176D-02 0.134D-02-0.858D-02
 Coeff:     -0.195D-01 0.472D-02 0.342D-01 0.938D-02-0.108D+00-0.115D+00
 Coeff:      0.140D+00 0.106D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=3.68D-05 DE=-9.70D-10 OVMax= 1.73D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.59D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.21D-01
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.18D+00  1.03D+00  1.30D+00  1.56D+00
 E= -2905.09660672217     Delta-E=       -0.000000000953 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09660672217     IErMin=15 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 5.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.388D-03 0.874D-03 0.258D-02 0.539D-02 0.112D-03
 Coeff-Com: -0.159D-01-0.294D-01 0.339D-01 0.403D-01-0.257D-01-0.159D+00
 Coeff-Com: -0.396D+00 0.217D+00 0.133D+01
 Coeff:      0.207D-04-0.388D-03 0.874D-03 0.258D-02 0.539D-02 0.112D-03
 Coeff:     -0.159D-01-0.294D-01 0.339D-01 0.403D-01-0.257D-01-0.159D+00
 Coeff:     -0.396D+00 0.217D+00 0.133D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.44D-08 MaxDP=8.42D-06 DE=-9.53D-10 OVMax= 2.31D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.29D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.21D-01
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.17D+00  1.05D+00  1.42D+00  2.06D+00  1.91D+00
 E= -2905.09660672335     Delta-E=       -0.000000001187 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09660672335     IErMin=16 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 3.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-05 0.604D-04-0.485D-03-0.123D-02-0.814D-03 0.837D-02
 Coeff-Com:  0.145D-01-0.722D-02-0.247D-01-0.626D-02 0.885D-01 0.851D-01
 Coeff-Com: -0.156D+00-0.973D+00 0.177D+00 0.180D+01
 Coeff:      0.241D-05 0.604D-04-0.485D-03-0.123D-02-0.814D-03 0.837D-02
 Coeff:      0.145D-01-0.722D-02-0.247D-01-0.626D-02 0.885D-01 0.851D-01
 Coeff:     -0.156D+00-0.973D+00 0.177D+00 0.180D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=1.76D-05 DE=-1.19D-09 OVMax= 3.80D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.06D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.20D-01
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.17D+00  1.07D+00  1.52D+00  2.83D+00  3.00D+00
                    CP:  2.06D+00
 E= -2905.09660672459     Delta-E=       -0.000000001233 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09660672459     IErMin=17 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04 0.323D-03-0.858D-03-0.255D-02-0.419D-02 0.251D-02
 Coeff-Com:  0.188D-01 0.178D-01-0.341D-01-0.331D-01 0.563D-01 0.162D+00
 Coeff-Com:  0.240D+00-0.553D+00-0.907D+00 0.670D+00 0.137D+01
 Coeff:     -0.148D-04 0.323D-03-0.858D-03-0.255D-02-0.419D-02 0.251D-02
 Coeff:      0.188D-01 0.178D-01-0.341D-01-0.331D-01 0.563D-01 0.162D+00
 Coeff:      0.240D+00-0.553D+00-0.907D+00 0.670D+00 0.137D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.59D-05 DE=-1.23D-09 OVMax= 3.64D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.19D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.18D+00  1.10D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00
 E= -2905.09660672549     Delta-E=       -0.000000000902 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09660672549     IErMin=18 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-05 0.773D-05 0.140D-03 0.243D-03 0.608D-04-0.436D-02
 Coeff-Com: -0.380D-02 0.504D-02 0.808D-02-0.148D-02-0.355D-01-0.166D-01
 Coeff-Com:  0.118D+00 0.440D+00-0.248D+00-0.886D+00 0.257D+00 0.137D+01
 Coeff:     -0.284D-05 0.773D-05 0.140D-03 0.243D-03 0.608D-04-0.436D-02
 Coeff:     -0.380D-02 0.504D-02 0.808D-02-0.148D-02-0.355D-01-0.166D-01
 Coeff:      0.118D+00 0.440D+00-0.248D+00-0.886D+00 0.257D+00 0.137D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.93D-08 MaxDP=9.90D-06 DE=-9.02D-10 OVMax= 2.50D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.26D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.20D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.18D+00  1.12D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00
 E= -2905.09660672557     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09660672557     IErMin=19 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 4.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-05-0.112D-03 0.326D-03 0.955D-03 0.131D-02-0.126D-02
 Coeff-Com: -0.740D-02-0.501D-02 0.129D-01 0.110D-01-0.249D-01-0.608D-01
 Coeff-Com: -0.682D-01 0.243D+00 0.295D+00-0.343D+00-0.434D+00 0.147D+00
 Coeff-Com:  0.123D+01
 Coeff:      0.471D-05-0.112D-03 0.326D-03 0.955D-03 0.131D-02-0.126D-02
 Coeff:     -0.740D-02-0.501D-02 0.129D-01 0.110D-01-0.249D-01-0.608D-01
 Coeff:     -0.682D-01 0.243D+00 0.295D+00-0.343D+00-0.434D+00 0.147D+00
 Coeff:      0.123D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=1.20D-05 DE=-7.73D-11 OVMax= 1.06D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.74D-01  1.06D+00  9.79D-01  1.09D+00  9.20D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.18D+00  1.13D+00  1.52D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  1.45D+00
 E= -2905.09660672573     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 8.27D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09660672573     IErMin=20 ErrMin= 8.27D-08
 ErrMax= 8.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.670D-06-0.327D-05-0.223D-04-0.224D-04-0.616D-04 0.110D-02
 Coeff-Com:  0.579D-03-0.113D-02-0.154D-02 0.436D-03 0.728D-02 0.157D-02
 Coeff-Com: -0.308D-01-0.971D-01 0.718D-01 0.208D+00-0.803D-01-0.351D+00
 Coeff-Com:  0.406D-01 0.123D+01
 Coeff:      0.670D-06-0.327D-05-0.223D-04-0.224D-04-0.616D-04 0.110D-02
 Coeff:      0.579D-03-0.113D-02-0.154D-02 0.436D-03 0.728D-02 0.157D-02
 Coeff:     -0.308D-01-0.971D-01 0.718D-01 0.208D+00-0.803D-01-0.351D+00
 Coeff:      0.406D-01 0.123D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.73D-06 DE=-1.63D-10 OVMax= 4.23D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09660672577     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 7.37D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09660672577     IErMin=20 ErrMin= 7.37D-08
 ErrMax= 7.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-12 BMatP= 5.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04-0.717D-04-0.175D-03-0.240D-03 0.597D-03 0.151D-02
 Coeff-Com:  0.515D-03-0.285D-02-0.193D-02 0.686D-02 0.143D-01 0.106D-01
 Coeff-Com: -0.647D-01-0.687D-01 0.102D+00 0.114D+00-0.766D-01-0.376D+00
 Coeff-Com:  0.178D+00 0.116D+01
 Coeff:      0.158D-04-0.717D-04-0.175D-03-0.240D-03 0.597D-03 0.151D-02
 Coeff:      0.515D-03-0.285D-02-0.193D-02 0.686D-02 0.143D-01 0.106D-01
 Coeff:     -0.647D-01-0.687D-01 0.102D+00 0.114D+00-0.766D-01-0.376D+00
 Coeff:      0.178D+00 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.52D-06 DE=-4.00D-11 OVMax= 2.61D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00
 E= -2905.09660672572     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09660672577     IErMin=20 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 3.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04 0.162D-04 0.197D-04-0.544D-03-0.312D-03 0.453D-03
 Coeff-Com:  0.933D-03-0.752D-04-0.421D-02-0.143D-02 0.168D-01 0.607D-01
 Coeff-Com: -0.379D-01-0.131D+00 0.481D-01 0.201D+00-0.211D-01-0.676D+00
 Coeff-Com:  0.820D-02 0.154D+01
 Coeff:      0.100D-04 0.162D-04 0.197D-04-0.544D-03-0.312D-03 0.453D-03
 Coeff:      0.933D-03-0.752D-04-0.421D-02-0.143D-02 0.168D-01 0.607D-01
 Coeff:     -0.379D-01-0.131D+00 0.481D-01 0.201D+00-0.211D-01-0.676D+00
 Coeff:      0.820D-02 0.154D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.42D-09 MaxDP=9.19D-07 DE= 4.64D-11 OVMax= 2.78D-06

 Error on total polarization charges =  0.01647
 SCF Done:  E(UBHandHLYP) =  -2905.09660673     A.U. after   22 cycles
            NFock= 22  Conv=0.94D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900690507805D+03 PE=-1.119944456680D+04 EE= 3.231144133764D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 00:38:30 2021, MaxMem=  4294967296 cpu:     10190.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96242278D+02


 **** Warning!!: The largest beta MO coefficient is  0.95519713D+02

 Leave Link  801 at Tue Jul 20 00:38:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 00:38:32 2021, MaxMem=  4294967296 cpu:        32.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 00:38:32 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 00:52:59 2021, MaxMem=  4294967296 cpu:     13788.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.59D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 6.47D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 9.04D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-03 4.22D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-05 6.36D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-07 3.37D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-09 2.79D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.86D-11 2.75D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.71D-13 2.32D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.00D-15 5.28D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.11D-15 2.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 02:19:15 2021, MaxMem=  4294967296 cpu:     82691.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Tue Jul 20 02:19:35 2021, MaxMem=  4294967296 cpu:       308.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 02:19:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 02:29:29 2021, MaxMem=  4294967296 cpu:      9474.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.16055186D-01-1.64856752D+00-5.20735247D+00
 Polarizability= 2.47097739D+02-1.34588886D+00 2.06408696D+02
                 4.94308293D+00 2.02671787D-01 1.98697224D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000187929    0.000147896    0.000096024
      2        6           0.000201022    0.000103771    0.000018549
      3        6          -0.000047733    0.000017171   -0.000005347
      4        1           0.000009939   -0.000105938   -0.000003251
      5        1           0.000013822   -0.000006562    0.000006487
      6        1           0.000392563    0.000407839    0.000292241
      7        6          -0.000003043    0.000071197    0.000125871
      8        1           0.000008868   -0.000068320    0.000220099
      9        1           0.000120374   -0.000000181   -0.000075422
     10        1           0.000016603    0.000008594   -0.000023686
     11        6           0.000214888   -0.000188499    0.000094666
     12        8          -0.000202089    0.000466806    0.000339500
     13        7          -0.000089141   -0.000345532   -0.000240959
     14        1          -0.000172061   -0.000004688   -0.000249112
     15        1           0.000065758   -0.000077834   -0.000184990
     16       29          -0.000316045   -0.000529242   -0.000465571
     17        1          -0.000000163    0.000023865    0.000014986
     18        1           0.000010652   -0.000005727    0.000012832
     19        1          -0.000009473   -0.000007214    0.000012911
     20        6           0.000011933   -0.000008697    0.000003453
     21        6           0.000048475   -0.000005992   -0.000036576
     22        1          -0.000004253    0.000015019    0.000005475
     23        6           0.000013725   -0.000024376    0.000009140
     24        1           0.000043530    0.000032151   -0.000044106
     25        8          -0.000083932   -0.000077380    0.000101617
     26        6          -0.000162088    0.000219033    0.000019179
     27        1           0.000001589    0.000004078    0.000010401
     28        7           0.000393303    0.000189228    0.000107732
     29        6          -0.000188607   -0.000212602    0.000038881
     30        8           0.000317577   -0.000223476    0.000248139
     31        1          -0.000002226    0.000035290   -0.000030648
     32        1          -0.000015624   -0.000005656    0.000021386
     33       17           0.000113580    0.000244601    0.000119516
     34        1           0.000063170    0.000002509   -0.000100543
     35        1          -0.000183618    0.000182001   -0.000223939
     36        8           0.000043206    0.000024890   -0.000038252
     37        1          -0.000241199   -0.000486242   -0.000009781
     38        1           0.000036975    0.000032435   -0.000066158
     39        1          -0.000171864    0.000130080   -0.000127414
     40        1          -0.000060465    0.000025702    0.000006669
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000529242 RMS     0.000163709
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 02:29:30 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000940153 RMS     0.000181302
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18130D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.28D-04 DEPred=-3.68D-04 R= 6.20D-01
 TightC=F SS=  1.41D+00  RLast= 5.07D-01 DXNew= 8.4853D-01 1.5221D+00
 Trust test= 6.20D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
     Eigenvalues ---   -0.00005   0.00049   0.00113   0.00152   0.00170
     Eigenvalues ---    0.00212   0.00271   0.00275   0.00358   0.00475
     Eigenvalues ---    0.00615   0.00790   0.01209   0.01317   0.01399
     Eigenvalues ---    0.01596   0.02001   0.02522   0.02858   0.03358
     Eigenvalues ---    0.03547   0.03609   0.03713   0.03746   0.03769
     Eigenvalues ---    0.04013   0.04147   0.04343   0.04401   0.04516
     Eigenvalues ---    0.04589   0.04702   0.04723   0.04770   0.04794
     Eigenvalues ---    0.04853   0.04879   0.04936   0.04964   0.04980
     Eigenvalues ---    0.05013   0.05105   0.05265   0.05396   0.05530
     Eigenvalues ---    0.05761   0.05978   0.06133   0.06661   0.07655
     Eigenvalues ---    0.08027   0.09983   0.12136   0.12605   0.12723
     Eigenvalues ---    0.12746   0.13026   0.13082   0.13141   0.13516
     Eigenvalues ---    0.14418   0.14621   0.15083   0.15222   0.15691
     Eigenvalues ---    0.15707   0.15989   0.16688   0.17465   0.17729
     Eigenvalues ---    0.18889   0.19141   0.19466   0.20327   0.21150
     Eigenvalues ---    0.22262   0.23771   0.24640   0.27525   0.27856
     Eigenvalues ---    0.30188   0.30384   0.31065   0.31445   0.31567
     Eigenvalues ---    0.31780   0.33329   0.34331   0.34494   0.34880
     Eigenvalues ---    0.34974   0.35071   0.35123   0.35202   0.35310
     Eigenvalues ---    0.35370   0.35505   0.35513   0.35781   0.36125
     Eigenvalues ---    0.36204   0.36231   0.36379   0.37237   0.46875
     Eigenvalues ---    0.47087   0.47653   0.47976   0.49581   0.50267
     Eigenvalues ---    0.54949   0.55644   0.81787   0.82272
 Eigenvalue     1 is  -5.21D-05 should be greater than     0.000000 Eigenvector:
                          D52       D51       D50       D66       D65
   1                    0.30770   0.30079   0.29191   0.27046   0.26078
                          D67       D48       A82       D49       D72
   1                    0.25144   0.22726  -0.19184   0.16285   0.14895
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.64039743D-04 EMin=-5.21001224D-05
 Quintic linear search produced a step of -0.28939.
 Iteration  1 RMS(Cart)=  0.18947823 RMS(Int)=  0.00758428
 Iteration  2 RMS(Cart)=  0.01946544 RMS(Int)=  0.00032156
 Iteration  3 RMS(Cart)=  0.00008521 RMS(Int)=  0.00031874
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00031874
 ITry= 1 IFail=0 DXMaxC= 6.31D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92423   0.00094   0.00052   0.00183   0.00235   2.92658
    R2        2.86201   0.00047   0.00038  -0.00194  -0.00170   2.86031
    R3        2.78201   0.00042  -0.00049   0.00157   0.00043   2.78244
    R4        2.05314   0.00000  -0.00033   0.00032  -0.00001   2.05313
    R5        2.88133   0.00033   0.00028  -0.00281  -0.00253   2.87879
    R6        2.88564  -0.00013  -0.00016  -0.00224  -0.00240   2.88324
    R7        2.05566  -0.00010  -0.00027  -0.00157  -0.00184   2.05382
    R8        2.04898   0.00005  -0.00023   0.00110   0.00086   2.04984
    R9        2.04834   0.00000   0.00009   0.00029   0.00038   2.04872
   R10        2.05717  -0.00017   0.00006  -0.00552  -0.00545   2.05172
   R11        2.05131  -0.00015  -0.00041   0.00025  -0.00015   2.05115
   R12        2.05312   0.00012   0.00012   0.00008   0.00021   2.05332
   R13        2.04925   0.00001   0.00002   0.00032   0.00034   2.04959
   R14        2.29463   0.00009   0.00031   0.00103   0.00172   2.29635
   R15        2.45572   0.00019  -0.00011   0.00008  -0.00002   2.45570
   R16        3.80464  -0.00028  -0.00599   0.02143   0.01600   3.82063
   R17        1.90348   0.00004   0.00016   0.00078   0.00094   1.90442
   R18        1.90738   0.00017   0.00031   0.00057   0.00089   1.90826
   R19        3.93415   0.00023  -0.00116  -0.01964  -0.02102   3.91312
   R20        3.84265   0.00001  -0.00294   0.00072  -0.00241   3.84024
   R21        3.92743   0.00003  -0.00186  -0.02737  -0.02904   3.89840
   R22        4.52825   0.00026   0.01704   0.02870   0.04574   4.57400
   R23        2.05590   0.00001  -0.00010   0.00002  -0.00008   2.05583
   R24        2.05228   0.00000   0.00000   0.00022   0.00022   2.05251
   R25        2.04699   0.00002   0.00003   0.00018   0.00022   2.04721
   R26        2.88143   0.00001   0.00004   0.00036   0.00041   2.88184
   R27        2.05082  -0.00001   0.00003  -0.00002   0.00001   2.05083
   R28        2.88357  -0.00002  -0.00022  -0.00130  -0.00152   2.88205
   R29        2.91336  -0.00009  -0.00022  -0.00218  -0.00240   2.91096
   R30        2.05245  -0.00001  -0.00011  -0.00050  -0.00061   2.05184
   R31        2.05385   0.00005   0.00007  -0.00060  -0.00053   2.05332
   R32        2.04968   0.00000  -0.00003   0.00003   0.00000   2.04969
   R33        2.45448   0.00012   0.00002  -0.00228  -0.00226   2.45221
   R34        1.81677  -0.00004  -0.00009   0.00007  -0.00003   1.81674
   R35        2.78849   0.00019   0.00052  -0.00124  -0.00089   2.78760
   R36        2.85553   0.00039   0.00178  -0.00136   0.00044   2.85598
   R37        2.05408  -0.00003  -0.00002   0.00084   0.00082   2.05491
   R38        1.90825   0.00009   0.00011   0.00112   0.00123   1.90948
   R39        1.90544   0.00002   0.00040   0.00032   0.00073   1.90616
   R40        2.29340   0.00022   0.00050   0.00202   0.00273   2.29613
   R41        1.80944  -0.00024  -0.00019   0.00139   0.00120   1.81065
    A1        1.95911  -0.00020  -0.00261  -0.02244  -0.02472   1.93439
    A2        1.93041   0.00007   0.00388  -0.01295  -0.00880   1.92161
    A3        1.89934   0.00025  -0.00139   0.01727   0.01566   1.91500
    A4        1.85350   0.00000  -0.00181  -0.00699  -0.01080   1.84270
    A5        1.88901   0.00013   0.00199   0.01935   0.02193   1.91095
    A6        1.93210  -0.00027  -0.00006   0.00590   0.00622   1.93832
    A7        1.97172   0.00064  -0.00312   0.00260  -0.00057   1.97115
    A8        1.91438   0.00012   0.00220   0.00368   0.00589   1.92027
    A9        1.86175  -0.00034   0.00138  -0.01090  -0.00953   1.85221
   A10        1.91625  -0.00042  -0.00176   0.00707   0.00529   1.92154
   A11        1.89194  -0.00010   0.00251  -0.00354  -0.00105   1.89089
   A12        1.90612   0.00009  -0.00110   0.00042  -0.00065   1.90546
   A13        1.96921  -0.00002   0.00184  -0.00045   0.00139   1.97060
   A14        1.90535  -0.00012  -0.00017  -0.00060  -0.00077   1.90459
   A15        1.94544   0.00058  -0.00195   0.00100  -0.00094   1.94450
   A16        1.87022   0.00002  -0.00039   0.00078   0.00039   1.87061
   A17        1.90083  -0.00015   0.00031  -0.00468  -0.00438   1.89645
   A18        1.86861  -0.00034   0.00035   0.00422   0.00458   1.87319
   A19        1.98346  -0.00024  -0.00050  -0.00402  -0.00452   1.97894
   A20        1.93017   0.00013   0.00166   0.00518   0.00684   1.93701
   A21        1.90968   0.00004  -0.00113  -0.00030  -0.00144   1.90823
   A22        1.88265   0.00009   0.00160   0.00205   0.00365   1.88630
   A23        1.86772   0.00005  -0.00142  -0.00294  -0.00437   1.86334
   A24        1.88688  -0.00006  -0.00030  -0.00006  -0.00036   1.88651
   A25        2.11714  -0.00029  -0.00105  -0.01046  -0.01297   2.10417
   A26        2.09464   0.00076   0.00176   0.00674   0.00916   2.10380
   A27        2.07140  -0.00047  -0.00071   0.00367   0.00362   2.07502
   A28        2.02449   0.00028   0.00097  -0.01552  -0.01555   2.00894
   A29        1.92287   0.00009   0.00168  -0.00355  -0.00061   1.92226
   A30        1.92387   0.00005  -0.00049   0.00431   0.00437   1.92824
   A31        1.92090  -0.00016  -0.00009  -0.02169  -0.02390   1.89700
   A32        1.85214  -0.00011   0.00155  -0.00378  -0.00287   1.84927
   A33        1.93791  -0.00010   0.00749   0.01322   0.02142   1.95933
   A34        1.90506   0.00023  -0.01042   0.01259   0.00261   1.90766
   A35        1.39252   0.00007   0.00040   0.00062   0.00035   1.39287
   A36        1.59565  -0.00034   0.00294   0.00722   0.01086   1.60651
   A37        1.73586  -0.00009  -0.01038   0.01889   0.00852   1.74438
   A38        1.75131   0.00023   0.00633   0.00418   0.01098   1.76229
   A39        1.93068  -0.00015  -0.00197  -0.04450  -0.04643   1.88425
   A40        1.38551   0.00021   0.00255   0.00190   0.00410   1.38961
   A41        1.69028  -0.00019  -0.00975  -0.00234  -0.01206   1.67822
   A42        1.75326   0.00005  -0.00497  -0.03272  -0.03770   1.71556
   A43        1.89167  -0.00001  -0.00001  -0.00005  -0.00006   1.89161
   A44        1.94140  -0.00001   0.00005   0.00005   0.00010   1.94150
   A45        1.88243   0.00000   0.00006  -0.00053  -0.00047   1.88196
   A46        1.95312   0.00000  -0.00012  -0.00015  -0.00027   1.95285
   A47        1.88566  -0.00001  -0.00011  -0.00002  -0.00012   1.88554
   A48        1.90741   0.00002   0.00013   0.00066   0.00080   1.90821
   A49        1.86705   0.00002   0.00001  -0.00002  -0.00001   1.86704
   A50        1.88621  -0.00003  -0.00030  -0.00207  -0.00237   1.88384
   A51        1.81093   0.00002   0.00025   0.00060   0.00085   1.81178
   A52        1.94892   0.00005  -0.00003   0.00253   0.00250   1.95142
   A53        1.97045  -0.00010   0.00001  -0.00241  -0.00240   1.96805
   A54        1.96994   0.00004   0.00005   0.00110   0.00115   1.97110
   A55        1.94316   0.00000  -0.00006   0.00147   0.00141   1.94457
   A56        1.96964  -0.00003  -0.00051  -0.00541  -0.00592   1.96372
   A57        1.91415  -0.00002   0.00025   0.00087   0.00112   1.91528
   A58        1.88636   0.00003   0.00002   0.00154   0.00156   1.88793
   A59        1.87880   0.00000  -0.00004   0.00131   0.00127   1.88007
   A60        1.86803   0.00002   0.00038   0.00046   0.00083   1.86886
   A61        1.92829  -0.00002  -0.00005   0.00149   0.00144   1.92974
   A62        1.96631  -0.00009   0.00018   0.00730   0.00758   1.97389
   A63        2.03083   0.00002  -0.00057   0.00870   0.00849   2.03932
   A64        1.89689   0.00000   0.00063   0.00001   0.00058   1.89747
   A65        1.86672   0.00008   0.00048  -0.00445  -0.00453   1.86219
   A66        1.86907   0.00003  -0.00095  -0.00642  -0.00726   1.86180
   A67        1.82265  -0.00004   0.00015  -0.00743  -0.00735   1.81530
   A68        1.94972  -0.00013  -0.00324  -0.01909  -0.02304   1.92667
   A69        1.91554   0.00018  -0.00095   0.00863   0.00777   1.92331
   A70        1.91800   0.00004   0.00366   0.00325   0.00712   1.92512
   A71        1.91576  -0.00008   0.00072   0.00725   0.00817   1.92394
   A72        1.90844   0.00007   0.00001  -0.00259  -0.00232   1.90612
   A73        1.85394  -0.00007  -0.00003   0.00375   0.00355   1.85749
   A74        2.01477   0.00006   0.00000   0.00362   0.00380   2.01857
   A75        2.13678   0.00000  -0.00019   0.00017   0.00014   2.13692
   A76        2.13086  -0.00006   0.00016  -0.00403  -0.00424   2.12662
   A77        1.98218  -0.00008  -0.00269  -0.00298  -0.00609   1.97609
   A78        1.97515   0.00054   0.00107   0.00885   0.00992   1.98507
   A79        3.14383   0.00031   0.00673   0.00480   0.01133   3.15516
   A80        2.98817  -0.00026   0.00334   0.00783   0.01121   2.99938
   A81        2.83132   0.00020   0.01937  -0.01430   0.00516   2.83648
   A82        3.67009  -0.00015  -0.00571  -0.07881  -0.08447   3.58562
    D1        0.85977   0.00011   0.02997  -0.00729   0.02318   0.88295
    D2        3.00370   0.00011   0.02713   0.00636   0.03400   3.03770
    D3       -1.21717   0.00009   0.02780   0.00265   0.03093  -1.18624
    D4        2.92643   0.00003   0.02856  -0.03931  -0.01125   2.91519
    D5       -1.21282   0.00003   0.02572  -0.02566  -0.00042  -1.21324
    D6        0.84949   0.00001   0.02639  -0.02937  -0.00349   0.84600
    D7       -1.23070  -0.00010   0.03003  -0.02890   0.00113  -1.22957
    D8        0.91323  -0.00010   0.02719  -0.01525   0.01195   0.92518
    D9        2.97554  -0.00012   0.02786  -0.01896   0.00888   2.98442
   D10        1.71651  -0.00029  -0.00507  -0.13593  -0.14081   1.57570
   D11       -1.42175  -0.00035  -0.00426  -0.11857  -0.12273  -1.54448
   D12       -0.39503  -0.00026  -0.00714  -0.10236  -0.10966  -0.50469
   D13        2.74990  -0.00032  -0.00632  -0.08500  -0.09158   2.65832
   D14       -2.47019  -0.00001  -0.00711  -0.11545  -0.12238  -2.59258
   D15        0.67473  -0.00007  -0.00629  -0.09809  -0.10430   0.57043
   D16        0.48179   0.00019   0.01533   0.14595   0.16120   0.64299
   D17        2.52006   0.00015   0.01794   0.14179   0.15993   2.67999
   D18       -1.66089   0.00036   0.00473   0.14627   0.15072  -1.51017
   D19        2.61170  -0.00001   0.01324   0.10685   0.12013   2.73183
   D20       -1.63322  -0.00006   0.01586   0.10268   0.11885  -1.51436
   D21        0.46902   0.00015   0.00264   0.10716   0.10965   0.57867
   D22       -1.62487   0.00001   0.01454   0.12892   0.14324  -1.48163
   D23        0.41340  -0.00004   0.01715   0.12475   0.14196   0.55536
   D24        2.51564   0.00017   0.00394   0.12923   0.13276   2.64839
   D25       -1.15252   0.00015   0.01117   0.04314   0.05430  -1.09822
   D26        3.05334   0.00023   0.01061   0.04284   0.05345   3.10679
   D27        0.99269   0.00037   0.01145   0.03741   0.04886   1.04155
   D28        2.98778  -0.00015   0.01177   0.03135   0.04313   3.03091
   D29        0.91045  -0.00007   0.01121   0.03106   0.04228   0.95274
   D30       -1.15020   0.00008   0.01205   0.02563   0.03769  -1.11251
   D31        0.90685   0.00005   0.01263   0.02884   0.04147   0.94831
   D32       -1.17048   0.00013   0.01208   0.02854   0.04062  -1.12986
   D33        3.05205   0.00027   0.01292   0.02311   0.03603   3.08808
   D34        0.98895  -0.00025   0.01929   0.02787   0.04715   1.03610
   D35       -1.13136  -0.00030   0.01632   0.02420   0.04051  -1.09084
   D36        3.07524  -0.00032   0.01639   0.02130   0.03767   3.11291
   D37       -3.11782   0.00036   0.01565   0.03852   0.05419  -3.06363
   D38        1.04506   0.00031   0.01268   0.03485   0.04755   1.09261
   D39       -1.03153   0.00028   0.01275   0.03195   0.04471  -0.98682
   D40       -1.04560   0.00004   0.01701   0.03867   0.05567  -0.98994
   D41        3.11727   0.00000   0.01404   0.03500   0.04903  -3.11688
   D42        1.04068  -0.00003   0.01410   0.03210   0.04619   1.08688
   D43        0.09927   0.00022   0.00810   0.04035   0.04825   0.14752
   D44       -3.04562   0.00028   0.00731   0.02323   0.03048  -3.01514
   D45       -0.02790  -0.00029  -0.00618  -0.05333  -0.05956  -0.08746
   D46        3.11694  -0.00035  -0.00538  -0.03640  -0.04174   3.07519
   D47        0.15247  -0.00007  -0.00455   0.02177   0.01711   0.16958
   D48        2.76556   0.00008   0.00116   0.10058   0.10158   2.86714
   D49       -1.75755   0.00006  -0.00401   0.06970   0.06572  -1.69183
   D50        3.05346   0.00000   0.01261   0.15014   0.16330  -3.06643
   D51        1.01022   0.00002   0.00933   0.14738   0.15684   1.16706
   D52       -1.02318  -0.00013   0.00609   0.14631   0.15246  -0.87072
   D53       -0.35884  -0.00005   0.00013  -0.07416  -0.07354  -0.43238
   D54        3.09302  -0.00025  -0.01925  -0.05986  -0.07870   3.01432
   D55        1.32277  -0.00010  -0.01062  -0.04738  -0.05784   1.26493
   D56       -2.49265   0.00001  -0.00716  -0.06372  -0.07052  -2.56317
   D57        0.95921  -0.00020  -0.02653  -0.04943  -0.07567   0.88353
   D58       -0.81104  -0.00005  -0.01791  -0.03694  -0.05482  -0.86586
   D59        1.75470   0.00006  -0.00693  -0.07441  -0.08131   1.67339
   D60       -1.07662  -0.00014  -0.02630  -0.06011  -0.08647  -1.16309
   D61       -2.84687   0.00001  -0.01768  -0.04763  -0.06561  -2.91248
   D62        2.93093  -0.00025  -0.02555  -0.11515  -0.14073   2.79020
   D63        0.60230  -0.00002  -0.03284  -0.07327  -0.10547   0.49683
   D64       -1.36542  -0.00012  -0.02971  -0.09297  -0.12306  -1.48848
   D65        2.97896   0.00001   0.01108   0.12776   0.13847   3.11743
   D66        0.84991   0.00008   0.01297   0.12541   0.13827   0.98817
   D67       -1.18275   0.00004   0.01143   0.11394   0.12510  -1.05765
   D68        0.39400  -0.00004   0.00456   0.04904   0.05347   0.44747
   D69       -1.73505   0.00002   0.00645   0.04668   0.05327  -1.68179
   D70        2.51548  -0.00002   0.00491   0.03522   0.04010   2.55558
   D71       -1.34097  -0.00015   0.00779   0.08189   0.08954  -1.25143
   D72        2.81316  -0.00008   0.00968   0.07953   0.08934   2.90250
   D73        0.78051  -0.00012   0.00814   0.06807   0.07618   0.85668
   D74        3.11426  -0.00021  -0.02202  -0.00722  -0.02956   3.08470
   D75       -0.28877   0.00011  -0.00294  -0.02949  -0.03250  -0.32128
   D76        1.37088  -0.00006  -0.01171  -0.02597  -0.03782   1.33306
   D77       -1.07443  -0.00001   0.00170   0.00296   0.00466  -1.06977
   D78       -3.13479  -0.00001   0.00207   0.00407   0.00615  -3.12864
   D79        0.90665  -0.00003   0.00201   0.00243   0.00444   0.91109
   D80        3.09001   0.00001   0.00177   0.00309   0.00486   3.09487
   D81        1.02965   0.00001   0.00214   0.00420   0.00634   1.03599
   D82       -1.21210  -0.00001   0.00208   0.00256   0.00464  -1.20746
   D83        1.00213   0.00000   0.00189   0.00277   0.00465   1.00678
   D84       -1.05823   0.00000   0.00226   0.00387   0.00614  -1.05209
   D85        2.98320  -0.00002   0.00220   0.00223   0.00443   2.98764
   D86       -3.08589  -0.00001   0.00613  -0.00536   0.00077  -3.08512
   D87        1.07240  -0.00003   0.00652  -0.00456   0.00196   1.07436
   D88       -1.00841  -0.00002   0.00620  -0.00224   0.00396  -1.00445
   D89       -1.03704   0.00003   0.00594  -0.00521   0.00073  -1.03632
   D90        3.12125   0.00001   0.00633  -0.00441   0.00192   3.12317
   D91        1.04044   0.00002   0.00601  -0.00209   0.00391   1.04435
   D92        1.20498  -0.00003   0.00598  -0.00543   0.00055   1.20552
   D93       -0.91992  -0.00005   0.00637  -0.00463   0.00174  -0.91818
   D94       -3.00073  -0.00004   0.00605  -0.00232   0.00373  -2.99699
   D95       -0.76258  -0.00002   0.00169   0.00862   0.01019  -0.75239
   D96       -2.92724  -0.00007   0.00134   0.00112   0.00256  -2.92468
   D97        1.30586  -0.00004   0.00104   0.00511   0.00617   1.31203
   D98       -2.77754  -0.00001   0.00153   0.00943   0.01084  -2.76670
   D99        1.34099  -0.00006   0.00118   0.00193   0.00320   1.34420
   D100      -0.70909  -0.00002   0.00088   0.00592   0.00682  -0.70228
   D101       1.27487  -0.00003   0.00151   0.00705   0.00844   1.28331
   D102      -0.88979  -0.00008   0.00116  -0.00045   0.00081  -0.88898
   D103      -2.93987  -0.00005   0.00086   0.00354   0.00442  -2.93545
   D104      -3.08849   0.00005  -0.00104   0.00918   0.00820  -3.08029
   D105       0.01148  -0.00007  -0.00166   0.00261   0.00089   0.01237
   D106      -2.68030  -0.00003  -0.00489  -0.07101  -0.07565  -2.75594
   D107      -0.55137   0.00005  -0.00775  -0.06786  -0.07569  -0.62706
   D108       1.47590  -0.00005  -0.00738  -0.06071  -0.06808   1.40782
   D109      -0.42759   0.00000  -0.00512  -0.05779  -0.06250  -0.49009
   D110       1.70134   0.00008  -0.00799  -0.05464  -0.06254   1.63880
   D111      -2.55458  -0.00002  -0.00761  -0.04749  -0.05493  -2.60951
   D112       1.51823   0.00000  -0.00515  -0.07113  -0.07605   1.44218
   D113      -2.63603   0.00008  -0.00802  -0.06798  -0.07609  -2.71212
   D114      -0.60876  -0.00001  -0.00764  -0.06083  -0.06848  -0.67724
   D115      -0.76068  -0.00001   0.00323   0.04768   0.05095  -0.70973
   D116       2.42238   0.00011   0.00386   0.05411   0.05810   2.48048
   D117      -2.97572   0.00003   0.00301   0.03507   0.03812  -2.93759
   D118       0.20734   0.00015   0.00364   0.04150   0.04528   0.25262
   D119       1.32986  -0.00002   0.00381   0.04740   0.05129   1.38115
   D120      -1.77027   0.00010   0.00444   0.05383   0.05844  -1.71183
   D121      -2.97897  -0.00006   0.00081   0.00728   0.00818  -2.97079
   D122       0.11826  -0.00019   0.00014   0.00047   0.00061   0.11887
         Item               Value     Threshold  Converged?
 Maximum Force            0.000940     0.000450     NO 
 RMS     Force            0.000181     0.000300     YES
 Maximum Displacement     0.631051     0.001800     NO 
 RMS     Displacement     0.193229     0.001200     NO 
 Predicted change in Energy=-4.331428D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 02:29:30 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.868951   -0.342171   -0.767817
      2          6           0        3.528588    0.832670   -0.004254
      3          6           0        4.708757    0.394987    0.853860
      4          1           0        4.424940   -0.293481    1.642592
      5          1           0        5.143781    1.266156    1.330476
      6          1           0        5.486155   -0.066766    0.252833
      7          6           0        3.967623    1.913744   -0.987324
      8          1           0        3.149999    2.320012   -1.574335
      9          1           0        4.719102    1.533421   -1.673816
     10          1           0        4.401260    2.743008   -0.439025
     11          6           0        2.558025   -1.487640    0.171460
     12          8           0        1.484391   -1.548589    0.737366
     13          7           0        1.571055    0.079060   -1.320996
     14          1           0        1.621797    1.035168   -1.635477
     15          1           0        1.339837   -0.469540   -2.136650
     16         29           0        0.113403   -0.195141    0.124000
     17          1           0       -3.822873    1.516929   -1.378676
     18          1           0       -4.943572    1.986601    0.770518
     19          1           0       -5.456201    0.307076    0.879188
     20          6           0       -5.176633    1.097020    0.192569
     21          6           0       -4.003989    0.691205   -0.693916
     22          1           0       -4.570682   -1.395175   -0.894101
     23          6           0       -4.323996   -0.546760   -1.525192
     24          1           0       -3.502342   -0.835371   -2.174983
     25          8           0       -3.550406   -1.078232    1.574923
     26          6           0       -2.682305    0.564638    0.087112
     27          1           0       -6.036885    1.321140   -0.429930
     28          7           0       -1.489016    0.675060   -0.773054
     29          6           0       -2.500630   -0.680710    0.923882
     30          8           0       -1.425255   -1.238395    1.018361
     31          1           0       -3.339795   -1.839682    2.122721
     32          1           0       -5.179489   -0.349239   -2.162045
     33         17           0        0.415531    1.504336    1.820791
     34          1           0        2.760682    1.236139    0.650529
     35          1           0        3.534452   -0.688312   -1.553762
     36          8           0        3.443722   -2.409586    0.404381
     37          1           0        4.239223   -2.322095   -0.122477
     38          1           0       -2.623686    1.376856    0.807754
     39          1           0       -1.663616    0.243668   -1.669956
     40          1           0       -1.301168    1.648951   -0.956689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548677   0.000000
     3  C    2.560883   1.523392   0.000000
     4  H    2.869415   2.187181   1.084730   0.000000
     5  H    3.487751   2.139688   1.084134   1.745457   0.000000
     6  H    2.822646   2.169596   1.085724   1.763237   1.747918
     7  C    2.518812   1.525745   2.499172   3.463732   2.678603
     8  H    2.795832   2.195603   3.468656   4.336408   3.677460
     9  H    2.785990   2.166983   2.772235   3.797719   3.045908
    10  H    3.460406   2.144756   2.698020   3.681570   2.421480
    11  C    1.513610   2.521251   2.938639   2.660002   3.951310
    12  O    2.374452   3.224769   3.766642   3.322883   4.654643
    13  N    1.472405   2.476625   3.830794   4.131137   4.604767
    14  H    2.050681   2.517488   4.016958   4.513164   4.610272
    15  H    2.056238   3.321670   4.586957   4.881754   5.431721
    16  Cu   2.900000   3.568799   4.690226   4.572213   5.375470
    17  H    6.972081   7.510075   8.889976   8.968393   9.370341
    18  H    8.296094   8.585413   9.783027   9.681338  10.128538
    19  H    8.511305   9.043404  10.165370   9.928766  10.652846
    20  C    8.229523   8.711458   9.932325   9.809499  10.384334
    21  C    6.950585   7.565405   8.854111   8.802029   9.386715
    22  H    7.514846   8.447088   9.610829   9.411151  10.315146
    23  C    7.235604   8.116598   9.388152   9.308216  10.053871
    24  H    6.543450   7.545092   8.837976   8.815289   9.563478
    25  O    6.873017   7.500500   8.420456   8.014147   9.008041
    26  C    5.689434   6.217345   7.432663   7.325900   7.955232
    27  H    9.066129   9.587392  10.861616  10.786665  11.318540
    28  N    4.475117   5.078607   6.413866   6.461292   6.983426
    29  C    5.639934   6.285159   7.289532   6.973522   7.898901
    30  O    4.736439   5.465859   6.349890   5.958801   7.037218
    31  H    7.010440   7.670735   8.448842   7.931732   9.068900
    32  H    8.168311   9.048954  10.364697  10.330703  11.017128
    33  Cl   4.016186   3.670565   4.538435   4.397643   4.759568
    34  H    2.124733   1.086833   2.131636   2.468538   2.478385
    35  H    1.086469   2.171266   2.889493   3.341487   3.837801
    36  O    2.445120   3.269008   3.109337   2.640806   4.154388
    37  H    2.492831   3.235973   2.925103   2.695409   3.975531
    38  H    5.967122   6.229444   7.398034   7.291784   7.785823
    39  H    4.658458   5.484566   6.855631   6.952123   7.509243
    40  H    4.624947   4.989989   6.400759   6.581612   6.849455
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786816   0.000000
     8  H    3.806951   1.085424   0.000000
     9  H    2.619341   1.086572   1.758040   0.000000
    10  H    3.090387   1.084598   1.741698   1.757507   0.000000
    11  C    3.255679   3.859943   4.230419   4.147543   4.654954
    12  O    4.294727   4.596601   4.804610   5.077001   5.320698
    13  N    4.222109   3.036600   2.753018   3.485663   3.985544
    14  H    4.439958   2.587450   1.997489   3.137359   3.474714
    15  H    4.802479   3.729108   3.372607   3.955439   4.751285
    16  Cu   5.375829   4.531825   4.293163   5.237607   5.228330
    17  H    9.582688   7.810406   7.021693   8.547088   8.367950
    18  H   10.642533   9.083210   8.432993   9.977344   9.453097
    19  H   10.966642   9.740314   9.172697  10.562128  10.239190
    20  C   10.726280   9.256166   8.599445  10.079653   9.738801
    21  C    9.567323   8.070147   7.389701   8.818267   8.655812
    22  H   10.208825   9.157526   8.595013   9.771629   9.890774
    23  C    9.981524   8.665698   8.005085   9.280456   9.387888
    24  H    9.342276   8.047891   7.387209   8.570560   8.847897
    25  O    9.188603   8.487508   8.146245   9.260659   9.049137
    26  C    8.194502   6.869937   6.313280   7.669435   7.429604
    27  H   11.626388  10.037532   9.311619  10.829754  10.534547
    28  N    7.089130   5.599568   4.986820   6.331579   6.251667
    29  C    8.038405   7.226492   6.868408   7.985922   7.824031
    30  O    7.051690   6.560631   6.349589   7.258368   7.205820
    31  H    9.194406   8.784016   8.549193   9.525615   9.353477
    32  H   10.939258   9.495826   8.766451  10.087858  10.213792
    33  Cl   5.535167   4.546480   4.435033   5.543812   4.746274
    34  H    3.046953   2.144392   2.505268   3.053910   2.479775
    35  H    2.731162   2.697996   3.032859   2.520695   3.710519
    36  O    3.111801   4.571925   5.135240   4.636034   5.308243
    37  H    2.604267   4.331750   4.984321   4.183532   5.077571
    38  H    8.255998   6.852438   6.316592   7.752370   7.264345
    39  H    7.410311   5.913205   5.243208   6.511725   6.674176
    40  H    7.104532   5.275530   4.543643   6.063932   5.829462
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215177   0.000000
    13  N    2.378252   2.625567   0.000000
    14  H    3.241312   3.510707   1.007778   0.000000
    15  H    2.801407   3.073306   1.009809   1.610844   0.000000
    16  Cu   2.765680   2.021793   2.070736   2.623866   2.586498
    17  H    7.221234   6.483987   5.582585   5.471972   5.583383
    18  H    8.288738   7.336033   7.103063   7.056777   7.346120
    19  H    8.243161   7.185779   7.367166   7.546636   7.475597
    20  C    8.155112   7.187857   6.989880   7.040187   7.095333
    21  C    6.968233   6.098160   5.643497   5.714395   5.655553
    22  H    7.208498   6.272889   6.330604   6.693505   6.110235
    23  C    7.150252   6.313493   5.931693   6.153626   5.697267
    24  H    6.531409   5.818760   5.225403   5.481495   4.856131
    25  O    6.280944   5.125614   5.996252   6.443975   6.169340
    26  C    5.628501   4.716982   4.506620   4.659829   4.710867
    27  H    9.062197   8.134342   7.759995   7.758256   7.780454
    28  N    4.684861   4.008383   3.165358   3.248170   3.342441
    29  C    5.177573   4.082694   4.711194   5.146743   4.915347
    30  O    4.079937   2.939595   4.023202   4.636429   4.265087
    31  H    6.222189   5.027595   6.297396   6.856107   6.474449
    32  H    8.161515   7.365617   6.816205   6.960700   6.520485
    33  Cl   4.032678   3.411249   3.638334   3.690662   4.517949
    34  H    2.773003   3.064501   2.577005   2.561888   3.563215
    35  H    2.137458   3.192506   2.120841   2.575909   2.281218
    36  O    1.299498   2.165912   3.560501   4.398495   3.827133
    37  H    1.899774   2.987766   3.784324   4.517887   3.986890
    38  H    5.954859   5.043757   4.879724   4.910220   5.271452
    39  H    4.920416   4.349406   3.257601   3.379586   3.122050
    40  H    5.099441   4.566555   3.293470   3.062876   3.585418
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.547911   0.000000
    18  H    5.545357   2.468925   0.000000
    19  H    5.642962   3.038002   1.759376   0.000000
    20  C    5.445996   2.116082   1.086139   1.083335   0.000000
    21  C    4.290398   1.087897   2.169201   2.175117   1.525004
    22  H    4.941384   3.045387   3.787666   2.612729   2.785510
    23  C    4.746998   2.128709   3.474490   2.791409   2.525808
    24  H    4.332302   2.504029   4.326274   3.801409   3.484636
    25  O    4.038382   3.941174   3.461384   2.456660   3.047497
    26  C    2.897346   2.087172   2.757236   2.896243   2.552690
    27  H    6.358616   2.416672   1.754779   1.754796   1.085251
    28  N    2.032168   2.553901   4.004586   4.313221   3.835231
    29  C    2.776465   3.446697   3.620226   3.116588   3.294865
    30  O    2.062942   4.368772   4.779182   4.319303   4.495435
    31  H    4.315551   4.874422   4.363599   3.261000   3.965310
    32  H    5.767535   2.436526   3.756559   3.123526   2.763310
    33  Cl   2.420454   5.310444   5.482302   6.066077   5.838605
    34  H    3.055139   6.894905   7.741648   8.272401   7.951733
    35  H    3.842093   7.682707   9.188816   9.367064   9.062014
    36  O    4.009165   8.449865   9.476667   9.317421   9.308688
    37  H    4.648341   9.017402  10.182634  10.095401  10.022373
    38  H    3.229606   2.497629   2.398967   3.028642   2.640890
    39  H    2.562934   2.523575   4.444304   4.570105   4.066755
    40  H    2.563119   2.560176   4.045288   4.736599   4.079786
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171220   0.000000
    23  C    1.525117   1.085789   0.000000
    24  H    2.185325   1.759372   1.086572   0.000000
    25  O    2.912778   2.690260   3.239077   3.758070   0.000000
    26  C    1.540412   2.893029   2.555363   2.783803   2.380379
    27  H    2.144569   3.121470   2.760913   3.757614   3.994872
    28  N    2.516269   3.714457   3.177368   2.881022   3.582787
    29  C    2.599906   2.846162   3.056235   3.260416   1.297655
    30  O    3.647618   3.684536   3.918000   3.830687   2.202653
    31  H    3.844475   3.288447   3.993441   4.416483   0.961377
    32  H    2.149355   1.752800   1.084649   1.746228   4.141289
    33  Cl   5.149474   6.374961   6.153512   6.065490   4.739068
    34  H    6.918472   7.940944   7.622674   7.176360   6.785326
    35  H    7.711712   8.162599   7.859776   7.065694   7.754736
    36  O    8.141840   8.182039   8.217714   7.574898   7.215296
    37  H    8.795286   8.892076   8.857096   8.145856   8.068872
    38  H    2.151828   3.790945   3.469004   3.816111   2.734011
    39  H    2.574935   3.426192   2.779093   2.190957   3.979527
    40  H    2.879508   4.467700   3.779131   3.535713   4.348064
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.477475   0.000000
    28  N    1.475133   4.606329   0.000000
    29  C    1.511319   4.283143   2.396053   0.000000
    30  O    2.387118   5.469543   2.621935   1.215059   0.000000
    31  H    3.218191   4.876589   4.258500   1.866716   2.290550
    32  H    3.482787   2.554510   4.074073   4.099891   4.999985
    33  Cl   3.672228   6.836152   3.323105   3.752714   3.399259
    34  H    5.513117   8.864074   4.516784   5.606285   4.876545
    35  H    6.550605   9.844359   5.263414   6.523879   5.614010
    36  O    6.817249  10.222344   5.935765   6.212424   5.045354
    37  H    7.502314  10.907158   6.497609   7.015314   5.878965
    38  H    1.087409   3.631101   2.068562   2.064511   2.884464
    39  H    2.056219   4.671627   1.010454   2.878031   3.079022
    40  H    2.042742   4.776186   1.008698   3.225303   3.500427
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.895417   0.000000
    33  Cl   5.037469   7.113576   0.000000
    34  H    6.988837   8.571482   2.634611   0.000000
    35  H    7.880194   8.741725   5.091461   3.026735   0.000000
    36  O    7.020939   9.229915   5.147324   3.717317   2.608705
    37  H    7.919290   9.836876   5.747911   3.929968   2.283534
    38  H    3.547966   4.281500   3.206140   5.388501   6.911176
    39  H    4.640509   3.599313   4.254110   5.093531   5.282235
    40  H    5.080288   4.526259   3.268389   4.387732   5.403936
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.958153   0.000000
    38  H    7.163330   7.851566   0.000000
    39  H    6.117805   6.619769   2.888754   0.000000
    40  H    6.390479   6.867391   2.221790   1.617078   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.856161    0.045000   -0.987440
      2          6           0       -3.501788   -0.896306    0.059227
      3          6           0       -4.689730   -0.264251    0.773386
      4          1           0       -4.417020    0.611298    1.352767
      5          1           0       -5.114161   -0.985091    1.463019
      6          1           0       -5.471831    0.012478    0.073003
      7          6           0       -3.923985   -2.203830   -0.604121
      8          1           0       -3.099612   -2.739146   -1.064547
      9          1           0       -4.678877   -2.027794   -1.365559
     10          1           0       -4.347759   -2.865363    0.143637
     11          6           0       -2.562821    1.401382   -0.383127
     12          8           0       -1.491434    1.623649    0.145438
     13          7           0       -1.551439   -0.489341   -1.411893
     14          1           0       -1.588625   -1.495104   -1.463598
     15          1           0       -1.325676   -0.171655   -2.343462
     16         29           0       -0.100994    0.175192   -0.091835
     17          1           0        3.861393   -1.818499   -1.095914
     18          1           0        4.983228   -1.690787    1.099711
     19          1           0        5.473049   -0.035082    0.761892
     20          6           0        5.205707   -0.981589    0.307726
     21          6           0        4.029817   -0.839299   -0.652833
     22          1           0        4.568971    1.128331   -1.395761
     23          6           0        4.335160    0.140478   -1.781010
     24          1           0        3.511243    0.236753   -2.482816
     25          8           0        3.547231    1.458541    1.070919
     26          6           0        2.704723   -0.529568    0.069015
     27          1           0        6.070346   -1.349957   -0.234927
     28          7           0        1.515047   -0.878621   -0.730265
     29          6           0        2.504410    0.889515    0.548768
     30          8           0        1.421439    1.437784    0.494500
     31          1           0        3.325148    2.334388    1.399274
     32          1           0        5.194718   -0.206072   -2.344506
     33         17           0       -0.384310   -1.021765    1.992781
     34          1           0       -2.730086   -1.102793    0.796143
     35          1           0       -3.524391    0.163053   -1.835936
     36          8           0       -3.461338    2.340041   -0.399938
     37          1           0       -4.254354    2.106213   -0.884195
     38          1           0        2.655300   -1.124220    0.978083
     39          1           0        1.685959   -0.696148   -1.709301
     40          1           0        1.340698   -1.868961   -0.650885
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6838516      0.1749627      0.1685138
 Leave Link  202 at Tue Jul 20 02:29:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2175.2480334100 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2749
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    365.531 Ang**2
 GePol: Cavity volume                                =    398.628 Ang**3
 Leave Link  301 at Tue Jul 20 02:29:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.34D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   590   590   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 02:29:33 2021, MaxMem=  4294967296 cpu:        32.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 02:29:33 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992504   -0.122073    0.002222   -0.005307 Ang= -14.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74913031175    
 Leave Link  401 at Tue Jul 20 02:29:39 2021, MaxMem=  4294967296 cpu:        96.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22671003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2739.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   2723   1398.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2718.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.86D-11 for   2721   2172.
 E= -2905.00455226690    
 DIIS: error= 5.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.00455226690     IErMin= 1 ErrMin= 5.63D-03
 ErrMax= 5.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 2.47D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.13D-03 MaxDP=5.18D-01              OVMax= 4.16D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.08D-03    CP:  9.73D-01
 E= -2905.09260547408     Delta-E=       -0.088053207185 Rises=F Damp=F
 DIIS: error= 1.08D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09260547408     IErMin= 2 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 2.47D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com: -0.932D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.922D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.86D-04 MaxDP=1.32D-01 DE=-8.81D-02 OVMax= 8.51D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.28D-04    CP:  9.68D-01  1.06D+00
 E= -2905.09516943405     Delta-E=       -0.002563959971 Rises=F Damp=F
 DIIS: error= 6.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09516943405     IErMin= 3 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 6.57D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com: -0.567D-01 0.479D+00 0.578D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.563D-01 0.476D+00 0.581D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.89D-04 MaxDP=5.96D-02 DE=-2.56D-03 OVMax= 3.67D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.19D-04    CP:  9.72D-01  1.07D+00  8.37D-01
 E= -2905.09571930872     Delta-E=       -0.000549874666 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09571930872     IErMin= 4 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.10D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.852D-02 0.238D-01 0.230D+00 0.755D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.849D-02 0.238D-01 0.229D+00 0.756D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.10D-05 MaxDP=9.38D-03 DE=-5.50D-04 OVMax= 2.08D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  9.71D-01  1.07D+00  8.70D-01  9.86D-01
 E= -2905.09577883622     Delta-E=       -0.000059527503 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09577883622     IErMin= 5 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 3.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.208D-02-0.450D-01 0.564D-01 0.412D+00 0.574D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.208D-02-0.449D-01 0.563D-01 0.412D+00 0.575D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=2.13D-03 DE=-5.95D-05 OVMax= 1.05D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  9.71D-01  1.07D+00  8.90D-01  1.02D+00  9.41D-01
 E= -2905.09579876874     Delta-E=       -0.000019932520 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09579876874     IErMin= 6 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 8.58D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.145D-02-0.213D-01 0.957D-02 0.125D+00 0.256D+00 0.629D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.145D-02-0.212D-01 0.955D-02 0.125D+00 0.255D+00 0.630D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.98D-06 MaxDP=6.97D-04 DE=-1.99D-05 OVMax= 1.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.76D-06    CP:  9.71D-01  1.07D+00  8.92D-01  1.03D+00  9.04D-01
                    CP:  1.11D+00
 E= -2905.09580811743     Delta-E=       -0.000009348684 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09580811743     IErMin= 7 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-06 BMatP= 1.24D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com: -0.274D-03 0.109D-01-0.209D-01-0.133D+00-0.161D+00 0.238D+00
 Coeff-Com:  0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.273D-03 0.109D-01-0.209D-01-0.133D+00-0.160D+00 0.238D+00
 Coeff:      0.107D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=8.55D-06 MaxDP=8.66D-04 DE=-9.35D-06 OVMax= 2.07D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.60D-06    CP:  9.71D-01  1.07D+00  8.93D-01  1.03D+00  9.63D-01
                    CP:  1.32D+00  1.66D+00
 E= -2905.09582370989     Delta-E=       -0.000015592467 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09582370989     IErMin= 8 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-06 BMatP= 7.86D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com: -0.121D-02 0.200D-01-0.133D-01-0.133D+00-0.256D+00-0.381D+00
 Coeff-Com:  0.227D+00 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.120D-02 0.199D-01-0.133D-01-0.133D+00-0.256D+00-0.380D+00
 Coeff:      0.227D+00 0.154D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.38D-03 DE=-1.56D-05 OVMax= 3.75D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.66D-06    CP:  9.71D-01  1.07D+00  8.94D-01  1.04D+00  1.02D+00
                    CP:  1.61D+00  2.36D+00  2.68D+00
 E= -2905.09584654257     Delta-E=       -0.000022832676 Rises=F Damp=F
 DIIS: error= 8.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09584654257     IErMin= 9 ErrMin= 8.56D-05
 ErrMax= 8.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 5.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-03-0.423D-02 0.244D-01 0.121D+00 0.884D-01-0.572D+00
 Coeff-Com: -0.145D+01 0.847D+00 0.194D+01
 Coeff:     -0.324D-03-0.423D-02 0.244D-01 0.121D+00 0.884D-01-0.572D+00
 Coeff:     -0.145D+01 0.847D+00 0.194D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=2.84D-03 DE=-2.28D-05 OVMax= 8.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  9.71D-01  1.07D+00  8.98D-01  1.04D+00  1.06D+00
                    CP:  1.94D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2905.09587639543     Delta-E=       -0.000029852863 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09587639543     IErMin=10 ErrMin= 3.42D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-03-0.116D-01 0.142D-01 0.969D-01 0.157D+00 0.826D-02
 Coeff-Com: -0.452D+00-0.607D+00 0.572D+00 0.122D+01
 Coeff:      0.537D-03-0.116D-01 0.142D-01 0.969D-01 0.157D+00 0.826D-02
 Coeff:     -0.452D+00-0.607D+00 0.572D+00 0.122D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=1.64D-03 DE=-2.99D-05 OVMax= 4.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  9.71D-01  1.07D+00  9.03D-01  1.03D+00  1.05D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2905.09588334127     Delta-E=       -0.000006945837 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09588334127     IErMin=11 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.234D-02-0.283D-03 0.417D-02 0.225D-01 0.100D+00
 Coeff-Com:  0.132D+00-0.296D+00-0.191D+00 0.303D+00 0.928D+00
 Coeff:      0.191D-03-0.234D-02-0.283D-03 0.417D-02 0.225D-01 0.100D+00
 Coeff:      0.132D+00-0.296D+00-0.191D+00 0.303D+00 0.928D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=6.48D-04 DE=-6.95D-06 OVMax= 1.02D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.06D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.23D+00
 E= -2905.09588396253     Delta-E=       -0.000000621256 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09588396253     IErMin=11 ErrMin= 2.04D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-04 0.181D-02-0.274D-02-0.185D-01-0.256D-01 0.150D-01
 Coeff-Com:  0.127D+00 0.504D-01-0.154D+00-0.205D+00 0.284D+00 0.928D+00
 Coeff:     -0.620D-04 0.181D-02-0.274D-02-0.185D-01-0.256D-01 0.150D-01
 Coeff:      0.127D+00 0.504D-01-0.154D+00-0.205D+00 0.284D+00 0.928D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=3.45D-04 DE=-6.21D-07 OVMax= 4.25D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.97D-07    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.06D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.38D+00  1.17D+00
 E= -2905.09588418937     Delta-E=       -0.000000226840 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09588418937     IErMin=13 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.583D-04 0.948D-03-0.488D-03-0.533D-02-0.103D-01-0.209D-01
 Coeff-Com:  0.399D-02 0.687D-01 0.118D-01-0.120D+00-0.117D+00 0.281D+00
 Coeff-Com:  0.909D+00
 Coeff:     -0.583D-04 0.948D-03-0.488D-03-0.533D-02-0.103D-01-0.209D-01
 Coeff:      0.399D-02 0.687D-01 0.118D-01-0.120D+00-0.117D+00 0.281D+00
 Coeff:      0.909D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.03D-04 DE=-2.27D-07 OVMax= 2.35D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.06D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.47D+00  1.24D+00  1.39D+00
 E= -2905.09588433411     Delta-E=       -0.000000144742 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09588433411     IErMin=14 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 7.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-04-0.186D-02 0.263D-02 0.183D-01 0.235D-01-0.256D-02
 Coeff-Com: -0.124D+00-0.550D-01 0.143D+00 0.197D+00-0.267D+00-0.951D+00
 Coeff-Com:  0.510D-01 0.197D+01
 Coeff:      0.710D-04-0.186D-02 0.263D-02 0.183D-01 0.235D-01-0.256D-02
 Coeff:     -0.124D+00-0.550D-01 0.143D+00 0.197D+00-0.267D+00-0.951D+00
 Coeff:      0.510D-01 0.197D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.16D-04 DE=-1.45D-07 OVMax= 5.07D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.79D-07    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.06D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.60D+00  1.45D+00  2.42D+00  2.42D+00
 E= -2905.09588462050     Delta-E=       -0.000000286390 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09588462050     IErMin=15 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 6.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-04-0.165D-02 0.142D-02 0.120D-01 0.165D-01 0.359D-01
 Coeff-Com: -0.526D-01-0.102D+00 0.395D-01 0.230D+00-0.455D-01-0.932D+00
 Coeff-Com: -0.111D+01 0.135D+01 0.156D+01
 Coeff:      0.857D-04-0.165D-02 0.142D-02 0.120D-01 0.165D-01 0.359D-01
 Coeff:     -0.526D-01-0.102D+00 0.395D-01 0.230D+00-0.455D-01-0.932D+00
 Coeff:     -0.111D+01 0.135D+01 0.156D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.24D-04 DE=-2.86D-07 OVMax= 8.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.06D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.80D+00  1.80D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2905.09588489779     Delta-E=       -0.000000277296 Rises=F Damp=F
 DIIS: error= 5.37D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09588489779     IErMin=16 ErrMin= 5.37D-06
 ErrMax= 5.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 3.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-05 0.320D-03-0.591D-03-0.429D-02-0.483D-02 0.114D-01
 Coeff-Com:  0.407D-01-0.148D-01-0.436D-01-0.594D-02 0.762D-01 0.558D-01
 Coeff-Com: -0.432D+00-0.326D+00 0.548D+00 0.110D+01
 Coeff:     -0.704D-05 0.320D-03-0.591D-03-0.429D-02-0.483D-02 0.114D-01
 Coeff:      0.407D-01-0.148D-01-0.436D-01-0.594D-02 0.762D-01 0.558D-01
 Coeff:     -0.432D+00-0.326D+00 0.548D+00 0.110D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=1.99D-04 DE=-2.77D-07 OVMax= 4.33D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  9.71D-01  1.07D+00  9.03D-01  1.04D+00  1.05D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.92D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00
 E= -2905.09588495160     Delta-E=       -0.000000053802 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09588495160     IErMin=17 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.322D-03-0.413D-03-0.312D-02-0.378D-02-0.191D-05
 Coeff-Com:  0.213D-01 0.683D-02-0.218D-01-0.324D-01 0.428D-01 0.175D+00
 Coeff-Com:  0.297D-01-0.360D+00-0.722D-01 0.406D+00 0.812D+00
 Coeff:     -0.126D-04 0.322D-03-0.413D-03-0.312D-02-0.378D-02-0.191D-05
 Coeff:      0.213D-01 0.683D-02-0.218D-01-0.324D-01 0.428D-01 0.175D+00
 Coeff:      0.297D-01-0.360D+00-0.722D-01 0.406D+00 0.812D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=5.99D-05 DE=-5.38D-08 OVMax= 8.88D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  9.71D-01  1.07D+00  9.04D-01  1.04D+00  1.05D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.95D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.37D+00
 E= -2905.09588495429     Delta-E=       -0.000000002693 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09588495429     IErMin=18 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 1.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05 0.339D-04-0.701D-04-0.228D-03-0.686D-03 0.976D-03
 Coeff-Com: -0.132D-02 0.394D-02-0.270D-02-0.621D-02 0.691D-02 0.434D-01
 Coeff-Com:  0.732D-01-0.564D-01-0.100D+00-0.749D-01 0.176D+00 0.938D+00
 Coeff:     -0.133D-05 0.339D-04-0.701D-04-0.228D-03-0.686D-03 0.976D-03
 Coeff:     -0.132D-02 0.394D-02-0.270D-02-0.621D-02 0.691D-02 0.434D-01
 Coeff:      0.732D-01-0.564D-01-0.100D+00-0.749D-01 0.176D+00 0.938D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.53D-05 DE=-2.69D-09 OVMax= 1.84D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  9.71D-01  1.07D+00  9.04D-01  1.04D+00  1.05D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.95D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.44D+00  1.17D+00
 E= -2905.09588495445     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09588495445     IErMin=19 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-11 BMatP= 3.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05-0.392D-04 0.510D-04 0.402D-03 0.410D-03 0.390D-03
 Coeff-Com: -0.302D-02-0.829D-03 0.286D-02 0.474D-02-0.804D-02-0.297D-01
 Coeff-Com: -0.667D-02 0.653D-01 0.148D-01-0.682D-01-0.162D+00-0.423D-01
 Coeff-Com:  0.123D+01
 Coeff:      0.143D-05-0.392D-04 0.510D-04 0.402D-03 0.410D-03 0.390D-03
 Coeff:     -0.302D-02-0.829D-03 0.286D-02 0.474D-02-0.804D-02-0.297D-01
 Coeff:     -0.667D-02 0.653D-01 0.148D-01-0.682D-01-0.162D+00-0.423D-01
 Coeff:      0.123D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=1.17D-05 DE=-1.62D-10 OVMax= 3.02D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.37D-08    CP:  9.71D-01  1.07D+00  9.04D-01  1.04D+00  1.05D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.95D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.48D+00  1.21D+00  1.26D+00
 E= -2905.09588495454     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09588495454     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 3.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-06-0.145D-04 0.273D-04 0.140D-03 0.226D-03-0.284D-03
 Coeff-Com: -0.590D-03-0.720D-03 0.153D-02 0.203D-02-0.396D-02-0.150D-01
 Coeff-Com: -0.119D-01 0.270D-01 0.181D-01-0.748D-02-0.674D-01-0.146D+00
 Coeff-Com:  0.339D+00 0.866D+00
 Coeff:      0.468D-06-0.145D-04 0.273D-04 0.140D-03 0.226D-03-0.284D-03
 Coeff:     -0.590D-03-0.720D-03 0.153D-02 0.203D-02-0.396D-02-0.150D-01
 Coeff:     -0.119D-01 0.270D-01 0.181D-01-0.748D-02-0.674D-01-0.146D+00
 Coeff:      0.339D+00 0.866D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.08D-08 MaxDP=3.76D-06 DE=-8.73D-11 OVMax= 2.14D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09588495462     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09588495462     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-12 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-05-0.561D-05-0.576D-04-0.215D-04-0.240D-03 0.600D-03
 Coeff-Com:  0.829D-04-0.333D-03-0.998D-03 0.168D-02 0.632D-02 0.118D-02
 Coeff-Com: -0.153D-01-0.286D-02 0.173D-01 0.419D-01 0.236D-02-0.358D+00
 Coeff-Com:  0.825D-01 0.122D+01
 Coeff:      0.429D-05-0.561D-05-0.576D-04-0.215D-04-0.240D-03 0.600D-03
 Coeff:      0.829D-04-0.333D-03-0.998D-03 0.168D-02 0.632D-02 0.118D-02
 Coeff:     -0.153D-01-0.286D-02 0.173D-01 0.419D-01 0.236D-02-0.358D+00
 Coeff:      0.825D-01 0.122D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=5.57D-06 DE=-7.82D-11 OVMax= 2.83D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00
 E= -2905.09588495477     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 9.43D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09588495477     IErMin=20 ErrMin= 9.43D-08
 ErrMax= 9.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 6.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-05-0.580D-05-0.159D-04 0.824D-04-0.309D-04 0.154D-03
 Coeff-Com: -0.355D-03-0.527D-03 0.166D-02 0.583D-02 0.509D-02-0.112D-01
 Coeff-Com: -0.787D-02 0.292D-02 0.321D-01 0.658D-01-0.203D+00-0.366D+00
 Coeff-Com:  0.252D+00 0.122D+01
 Coeff:     -0.356D-05-0.580D-05-0.159D-04 0.824D-04-0.309D-04 0.154D-03
 Coeff:     -0.355D-03-0.527D-03 0.166D-02 0.583D-02 0.509D-02-0.112D-01
 Coeff:     -0.787D-02 0.292D-02 0.321D-01 0.658D-01-0.203D+00-0.366D+00
 Coeff:      0.252D+00 0.122D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.72D-06 DE=-1.56D-10 OVMax= 2.92D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.40D-09    CP:  1.00D+00  1.56D+00
 E= -2905.09588495478     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 7.66D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09588495478     IErMin=20 ErrMin= 7.66D-08
 ErrMax= 7.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 3.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.944D-05-0.162D-04 0.109D-03-0.233D-03 0.789D-04 0.526D-04
 Coeff-Com:  0.216D-03-0.549D-03-0.151D-02 0.729D-03 0.496D-02-0.701D-03
 Coeff-Com: -0.764D-02-0.128D-01 0.114D-01 0.130D+00-0.104D+00-0.535D+00
 Coeff-Com:  0.207D+00 0.131D+01
 Coeff:      0.944D-05-0.162D-04 0.109D-03-0.233D-03 0.789D-04 0.526D-04
 Coeff:      0.216D-03-0.549D-03-0.151D-02 0.729D-03 0.496D-02-0.701D-03
 Coeff:     -0.764D-02-0.128D-01 0.114D-01 0.130D+00-0.104D+00-0.535D+00
 Coeff:      0.207D+00 0.131D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.39D-09 MaxDP=9.20D-07 DE=-1.82D-12 OVMax= 3.01D-06

 Error on total polarization charges =  0.01614
 SCF Done:  E(UBHandHLYP) =  -2905.09588495     A.U. after   23 cycles
            NFock= 23  Conv=0.94D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900701182391D+03 PE=-1.122505377475D+04 EE= 3.244008673994D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 02:40:58 2021, MaxMem=  4294967296 cpu:     10806.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10155731D+03


 **** Warning!!: The largest beta MO coefficient is  0.10080806D+03

 Leave Link  801 at Tue Jul 20 02:40:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 02:41:00 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 02:41:00 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     242
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 02:55:30 2021, MaxMem=  4294967296 cpu:     13849.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 1.34D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D+01 4.88D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-01 9.60D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.49D-03 4.59D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.42D-05 5.10D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.65D-07 3.77D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-09 2.77D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.62D-11 2.77D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.61D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.02D-14 6.21D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.59D-16 1.80D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.39D-15 2.28D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 2.08D-15 2.07D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 1.96D-15 2.75D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 6.60D-15 3.48D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 3.77D-15 3.46D-09.
      3 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 4.17D-15 4.41D-09.
      3 vectors produced by pass 17 Test12= 8.78D-14 1.00D-09 XBig12= 8.25D-15 4.59D-09.
      1 vectors produced by pass 18 Test12= 8.78D-14 1.00D-09 XBig12= 5.35D-16 1.09D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   898 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 04:25:39 2021, MaxMem=  4294967296 cpu:     86368.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     242
 Leave Link  701 at Tue Jul 20 04:25:58 2021, MaxMem=  4294967296 cpu:       295.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 04:25:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 04:36:01 2021, MaxMem=  4294967296 cpu:      9588.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.77804149D-01-7.33613799D-02-5.40205201D+00
 Polarizability= 2.47309963D+02-2.86829305D+00 2.06744395D+02
                 5.28852625D+00 1.34892690D+00 1.99200337D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000092550   -0.000080793    0.000287950
      2        6           0.000055043   -0.000200044   -0.000073921
      3        6          -0.000059309   -0.000030805    0.000045433
      4        1          -0.000088668    0.000025948   -0.000016626
      5        1           0.000007165   -0.000002778    0.000017675
      6        1           0.001216611   -0.000723970   -0.000454325
      7        6           0.000043873    0.000100055   -0.000017580
      8        1           0.000061272    0.000023919   -0.000224481
      9        1           0.000102906   -0.000013014    0.000049709
     10        1           0.000041279    0.000007454   -0.000023536
     11        6           0.000604814   -0.000170741    0.000039184
     12        8           0.000112801   -0.000212386   -0.000018442
     13        7          -0.000239183    0.000622161   -0.000316062
     14        1          -0.000213509   -0.000338367    0.000224612
     15        1           0.000217041   -0.000251382   -0.000281864
     16       29          -0.000285863   -0.000445008    0.000038104
     17        1          -0.000013311    0.000054072    0.000035950
     18        1           0.000038448   -0.000064762   -0.000025490
     19        1          -0.000018297   -0.000027870    0.000012346
     20        6           0.000027174   -0.000057607    0.000018717
     21        6          -0.000042175   -0.000025215    0.000014116
     22        1           0.000011583   -0.000021608    0.000053749
     23        6           0.000139167    0.000028607   -0.000127950
     24        1          -0.000073424   -0.000311178   -0.000260859
     25        8          -0.000028256   -0.000166044   -0.000024044
     26        6          -0.000148558    0.000168929   -0.000057404
     27        1          -0.000008707   -0.000039376   -0.000004043
     28        7           0.000082036    0.000433845    0.000180657
     29        6          -0.000105608    0.000030190    0.000307903
     30        8          -0.000214309   -0.000220041   -0.000209049
     31        1           0.000027324    0.000000564    0.000046947
     32        1          -0.000012724   -0.000007208    0.000022433
     33       17          -0.001501017    0.000213557    0.000788230
     34        1           0.001199952    0.000361082   -0.000462122
     35        1          -0.000329779    0.000253954    0.000064895
     36        8          -0.000350807   -0.000165765    0.000103446
     37        1          -0.000457292    0.001057427    0.000261084
     38        1           0.000052963    0.000070064   -0.000179893
     39        1           0.000140238    0.000321810    0.000277212
     40        1          -0.000083442   -0.000197678   -0.000112661
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001501017 RMS     0.000311750
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 04:36:02 2021, MaxMem=  4294967296 cpu:        10.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003046232 RMS     0.000566034
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56603D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  7.22D-04 DEPred=-4.33D-04 R=-1.67D+00
 Trust test=-1.67D+00 RLast= 8.08D-01 DXMaxT set to 4.24D-01
 ITU= -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.68692.
 Iteration  1 RMS(Cart)=  0.13332594 RMS(Int)=  0.00364240
 Iteration  2 RMS(Cart)=  0.00892058 RMS(Int)=  0.00006878
 Iteration  3 RMS(Cart)=  0.00001774 RMS(Int)=  0.00006825
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006825
 ITry= 1 IFail=0 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92658   0.00011  -0.00162   0.00000  -0.00162   2.92496
    R2        2.86031   0.00004   0.00117   0.00000   0.00121   2.86152
    R3        2.78244   0.00130  -0.00030   0.00000  -0.00016   2.78228
    R4        2.05313  -0.00033   0.00001   0.00000   0.00001   2.05314
    R5        2.87879   0.00082   0.00174   0.00000   0.00174   2.88053
    R6        2.88324   0.00028   0.00165   0.00000   0.00165   2.88489
    R7        2.05382  -0.00100   0.00126   0.00000   0.00126   2.05508
    R8        2.04984   0.00000  -0.00059   0.00000  -0.00059   2.04925
    R9        2.04872   0.00000  -0.00026   0.00000  -0.00026   2.04845
   R10        2.05172   0.00144   0.00375   0.00000   0.00375   2.05547
   R11        2.05115   0.00008   0.00011   0.00000   0.00011   2.05126
   R12        2.05332   0.00005  -0.00014   0.00000  -0.00014   2.05318
   R13        2.04959   0.00000  -0.00024   0.00000  -0.00024   2.04936
   R14        2.29635   0.00048  -0.00118   0.00000  -0.00126   2.29509
   R15        2.45570  -0.00111   0.00002   0.00000   0.00002   2.45571
   R16        3.82063   0.00042  -0.01099   0.00000  -0.01111   3.80953
   R17        1.90442  -0.00041  -0.00065   0.00000  -0.00065   1.90378
   R18        1.90826   0.00032  -0.00061   0.00000  -0.00061   1.90765
   R19        3.91312   0.00153   0.01444   0.00000   0.01448   3.92761
   R20        3.84024   0.00009   0.00166   0.00000   0.00169   3.84193
   R21        3.89840   0.00019   0.01995   0.00000   0.01990   3.91829
   R22        4.57400   0.00051  -0.03142   0.00000  -0.03142   4.54257
   R23        2.05583   0.00002   0.00005   0.00000   0.00005   2.05588
   R24        2.05251  -0.00005  -0.00015   0.00000  -0.00015   2.05235
   R25        2.04721   0.00003  -0.00015   0.00000  -0.00015   2.04706
   R26        2.88184  -0.00007  -0.00028   0.00000  -0.00028   2.88156
   R27        2.05083   0.00000  -0.00001   0.00000  -0.00001   2.05082
   R28        2.88205   0.00038   0.00104   0.00000   0.00104   2.88310
   R29        2.91096   0.00005   0.00165   0.00000   0.00165   2.91261
   R30        2.05184   0.00004   0.00042   0.00000   0.00042   2.05226
   R31        2.05332   0.00018   0.00036   0.00000   0.00036   2.05369
   R32        2.04969   0.00000   0.00000   0.00000   0.00000   2.04969
   R33        2.45221   0.00006   0.00155   0.00000   0.00155   2.45377
   R34        1.81674   0.00003   0.00002   0.00000   0.00002   1.81676
   R35        2.78760  -0.00001   0.00061   0.00000   0.00066   2.78825
   R36        2.85598   0.00024  -0.00030   0.00000  -0.00029   2.85568
   R37        2.05491  -0.00006  -0.00056   0.00000  -0.00056   2.05434
   R38        1.90948  -0.00041  -0.00084   0.00000  -0.00084   1.90864
   R39        1.90616  -0.00018  -0.00050   0.00000  -0.00050   1.90566
   R40        2.29613   0.00000  -0.00187   0.00000  -0.00191   2.29422
   R41        1.81065  -0.00043  -0.00083   0.00000  -0.00083   1.80982
    A1        1.93439   0.00034   0.01698   0.00000   0.01690   1.95129
    A2        1.92161   0.00281   0.00605   0.00000   0.00599   1.92760
    A3        1.91500  -0.00203  -0.01076   0.00000  -0.01071   1.90430
    A4        1.84270  -0.00166   0.00742   0.00000   0.00785   1.85055
    A5        1.91095   0.00071  -0.01507   0.00000  -0.01519   1.89576
    A6        1.93832  -0.00013  -0.00427   0.00000  -0.00436   1.93396
    A7        1.97115  -0.00078   0.00039   0.00000   0.00040   1.97155
    A8        1.92027   0.00011  -0.00405   0.00000  -0.00405   1.91622
    A9        1.85221   0.00064   0.00655   0.00000   0.00655   1.85876
   A10        1.92154   0.00013  -0.00363   0.00000  -0.00363   1.91791
   A11        1.89089   0.00017   0.00072   0.00000   0.00072   1.89162
   A12        1.90546  -0.00025   0.00045   0.00000   0.00045   1.90591
   A13        1.97060  -0.00027  -0.00095   0.00000  -0.00095   1.96964
   A14        1.90459  -0.00003   0.00053   0.00000   0.00053   1.90511
   A15        1.94450   0.00062   0.00065   0.00000   0.00065   1.94515
   A16        1.87061   0.00004  -0.00027   0.00000  -0.00027   1.87034
   A17        1.89645  -0.00019   0.00301   0.00000   0.00301   1.89946
   A18        1.87319  -0.00019  -0.00314   0.00000  -0.00314   1.87004
   A19        1.97894   0.00026   0.00310   0.00000   0.00310   1.98205
   A20        1.93701  -0.00014  -0.00470   0.00000  -0.00470   1.93231
   A21        1.90823   0.00002   0.00099   0.00000   0.00100   1.90923
   A22        1.88630  -0.00008  -0.00251   0.00000  -0.00251   1.88379
   A23        1.86334  -0.00005   0.00300   0.00000   0.00301   1.86635
   A24        1.88651  -0.00003   0.00025   0.00000   0.00025   1.88676
   A25        2.10417   0.00125   0.00891   0.00000   0.00923   2.11340
   A26        2.10380  -0.00105  -0.00629   0.00000  -0.00644   2.09737
   A27        2.07502  -0.00018  -0.00249   0.00000  -0.00263   2.07238
   A28        2.00894   0.00018   0.01068   0.00000   0.01091   2.01985
   A29        1.92226  -0.00029   0.00042   0.00000   0.00017   1.92243
   A30        1.92824  -0.00060  -0.00300   0.00000  -0.00311   1.92513
   A31        1.89700   0.00126   0.01642   0.00000   0.01689   1.91389
   A32        1.84927   0.00029   0.00197   0.00000   0.00210   1.85137
   A33        1.95933   0.00008  -0.01471   0.00000  -0.01486   1.94446
   A34        1.90766  -0.00081  -0.00179   0.00000  -0.00189   1.90578
   A35        1.39287  -0.00076  -0.00024   0.00000  -0.00010   1.39277
   A36        1.60651   0.00033  -0.00746   0.00000  -0.00756   1.59895
   A37        1.74438   0.00103  -0.00585   0.00000  -0.00585   1.73853
   A38        1.76229   0.00014  -0.00754   0.00000  -0.00761   1.75469
   A39        1.88425   0.00151   0.03189   0.00000   0.03187   1.91612
   A40        1.38961   0.00001  -0.00281   0.00000  -0.00272   1.38689
   A41        1.67822  -0.00083   0.00829   0.00000   0.00827   1.68649
   A42        1.71556  -0.00094   0.02590   0.00000   0.02590   1.74145
   A43        1.89161   0.00002   0.00004   0.00000   0.00004   1.89165
   A44        1.94150  -0.00007  -0.00007   0.00000  -0.00007   1.94143
   A45        1.88196   0.00004   0.00032   0.00000   0.00032   1.88228
   A46        1.95285   0.00002   0.00019   0.00000   0.00019   1.95303
   A47        1.88554  -0.00001   0.00008   0.00000   0.00008   1.88563
   A48        1.90821   0.00001  -0.00055   0.00000  -0.00055   1.90766
   A49        1.86704   0.00006   0.00001   0.00000   0.00001   1.86705
   A50        1.88384   0.00000   0.00163   0.00000   0.00163   1.88547
   A51        1.81178   0.00000  -0.00058   0.00000  -0.00058   1.81120
   A52        1.95142  -0.00009  -0.00172   0.00000  -0.00172   1.94970
   A53        1.96805  -0.00013   0.00165   0.00000   0.00165   1.96970
   A54        1.97110   0.00018  -0.00079   0.00000  -0.00079   1.97030
   A55        1.94457  -0.00016  -0.00097   0.00000  -0.00097   1.94360
   A56        1.96372   0.00056   0.00407   0.00000   0.00407   1.96779
   A57        1.91528  -0.00011  -0.00077   0.00000  -0.00077   1.91451
   A58        1.88793  -0.00017  -0.00107   0.00000  -0.00107   1.88685
   A59        1.88007   0.00004  -0.00087   0.00000  -0.00087   1.87920
   A60        1.86886  -0.00018  -0.00057   0.00000  -0.00057   1.86829
   A61        1.92974  -0.00001  -0.00099   0.00000  -0.00099   1.92875
   A62        1.97389   0.00007  -0.00521   0.00000  -0.00524   1.96866
   A63        2.03932  -0.00022  -0.00583   0.00000  -0.00591   2.03341
   A64        1.89747   0.00012  -0.00040   0.00000  -0.00038   1.89709
   A65        1.86219   0.00007   0.00311   0.00000   0.00324   1.86543
   A66        1.86180  -0.00010   0.00499   0.00000   0.00497   1.86677
   A67        1.81530   0.00008   0.00505   0.00000   0.00507   1.82037
   A68        1.92667   0.00002   0.01583   0.00000   0.01597   1.94265
   A69        1.92331  -0.00008  -0.00534   0.00000  -0.00535   1.91796
   A70        1.92512   0.00015  -0.00489   0.00000  -0.00493   1.92018
   A71        1.92394  -0.00009  -0.00562   0.00000  -0.00566   1.91827
   A72        1.90612   0.00007   0.00159   0.00000   0.00154   1.90766
   A73        1.85749  -0.00007  -0.00244   0.00000  -0.00240   1.85509
   A74        2.01857   0.00019  -0.00261   0.00000  -0.00265   2.01592
   A75        2.13692  -0.00011  -0.00010   0.00000  -0.00014   2.13678
   A76        2.12662  -0.00008   0.00291   0.00000   0.00300   2.12962
   A77        1.97609   0.00004   0.00419   0.00000   0.00426   1.98035
   A78        1.98507  -0.00166  -0.00681   0.00000  -0.00681   1.97826
   A79        3.15516  -0.00062  -0.00778   0.00000  -0.00771   3.14745
   A80        2.99938  -0.00043  -0.00770   0.00000  -0.00766   2.99171
   A81        2.83648  -0.00019  -0.00354   0.00000  -0.00357   2.83291
   A82        3.58562   0.00048   0.05802   0.00000   0.05800   3.64362
    D1        0.88295   0.00010  -0.01592   0.00000  -0.01603   0.86692
    D2        3.03770  -0.00020  -0.02336   0.00000  -0.02346   3.01424
    D3       -1.18624  -0.00008  -0.02125   0.00000  -0.02135  -1.20759
    D4        2.91519  -0.00001   0.00772   0.00000   0.00783   2.92302
    D5       -1.21324  -0.00032   0.00029   0.00000   0.00040  -1.21285
    D6        0.84600  -0.00020   0.00240   0.00000   0.00251   0.84851
    D7       -1.22957   0.00033  -0.00078   0.00000  -0.00078  -1.23035
    D8        0.92518   0.00003  -0.00821   0.00000  -0.00821   0.91697
    D9        2.98442   0.00015  -0.00610   0.00000  -0.00610   2.97833
   D10        1.57570   0.00305   0.09673   0.00000   0.09668   1.67238
   D11       -1.54448   0.00231   0.08431   0.00000   0.08428  -1.46020
   D12       -0.50469   0.00048   0.07533   0.00000   0.07537  -0.42932
   D13        2.65832  -0.00026   0.06291   0.00000   0.06297   2.72129
   D14       -2.59258   0.00120   0.08407   0.00000   0.08403  -2.50855
   D15        0.57043   0.00046   0.07165   0.00000   0.07163   0.64206
   D16        0.64299  -0.00077  -0.11073   0.00000  -0.11071   0.53228
   D17        2.67999  -0.00095  -0.10986   0.00000  -0.10990   2.57009
   D18       -1.51017  -0.00151  -0.10353   0.00000  -0.10348  -1.61365
   D19        2.73183   0.00017  -0.08252   0.00000  -0.08253   2.64930
   D20       -1.51436  -0.00001  -0.08164   0.00000  -0.08172  -1.59608
   D21        0.57867  -0.00058  -0.07532   0.00000  -0.07530   0.50337
   D22       -1.48163  -0.00003  -0.09839   0.00000  -0.09834  -1.57998
   D23        0.55536  -0.00021  -0.09752   0.00000  -0.09753   0.45783
   D24        2.64839  -0.00077  -0.09119   0.00000  -0.09111   2.55728
   D25       -1.09822  -0.00032  -0.03730   0.00000  -0.03730  -1.13552
   D26        3.10679  -0.00018  -0.03671   0.00000  -0.03671   3.07008
   D27        1.04155  -0.00030  -0.03356   0.00000  -0.03356   1.00798
   D28        3.03091  -0.00001  -0.02963   0.00000  -0.02963   3.00128
   D29        0.95274   0.00013  -0.02904   0.00000  -0.02905   0.92369
   D30       -1.11251   0.00001  -0.02589   0.00000  -0.02589  -1.13840
   D31        0.94831   0.00012  -0.02848   0.00000  -0.02848   0.91983
   D32       -1.12986   0.00026  -0.02790   0.00000  -0.02790  -1.15776
   D33        3.08808   0.00014  -0.02475   0.00000  -0.02475   3.06333
   D34        1.03610   0.00041  -0.03239   0.00000  -0.03238   1.00372
   D35       -1.09084   0.00043  -0.02783   0.00000  -0.02783  -1.11867
   D36        3.11291   0.00054  -0.02588   0.00000  -0.02588   3.08703
   D37       -3.06363  -0.00041  -0.03722   0.00000  -0.03722  -3.10086
   D38        1.09261  -0.00039  -0.03266   0.00000  -0.03267   1.05994
   D39       -0.98682  -0.00029  -0.03071   0.00000  -0.03072  -1.01754
   D40       -0.98994  -0.00028  -0.03824   0.00000  -0.03824  -1.02817
   D41       -3.11688  -0.00026  -0.03368   0.00000  -0.03368   3.13262
   D42        1.08688  -0.00015  -0.03173   0.00000  -0.03173   1.05515
   D43        0.14752   0.00022  -0.03315   0.00000  -0.03310   0.11442
   D44       -3.01514   0.00094  -0.02093   0.00000  -0.02092  -3.03606
   D45       -0.08746   0.00087   0.04091   0.00000   0.04092  -0.04654
   D46        3.07519   0.00012   0.02867   0.00000   0.02866   3.10386
   D47        0.16958  -0.00022  -0.01175   0.00000  -0.01174   0.15784
   D48        2.86714  -0.00070  -0.06978   0.00000  -0.06974   2.79740
   D49       -1.69183  -0.00153  -0.04514   0.00000  -0.04514  -1.73697
   D50       -3.06643  -0.00084  -0.11217   0.00000  -0.11227   3.10449
   D51        1.16706  -0.00069  -0.10774   0.00000  -0.10777   1.05929
   D52       -0.87072  -0.00046  -0.10473   0.00000  -0.10473  -0.97545
   D53       -0.43238   0.00011   0.05052   0.00000   0.05042  -0.38196
   D54        3.01432   0.00030   0.05406   0.00000   0.05399   3.06831
   D55        1.26493   0.00077   0.03973   0.00000   0.03970   1.30463
   D56       -2.56317  -0.00045   0.04844   0.00000   0.04837  -2.51480
   D57        0.88353  -0.00026   0.05198   0.00000   0.05194   0.93547
   D58       -0.86586   0.00020   0.03765   0.00000   0.03765  -0.82821
   D59        1.67339  -0.00034   0.05585   0.00000   0.05584   1.72923
   D60       -1.16309  -0.00015   0.05940   0.00000   0.05940  -1.10368
   D61       -2.91248   0.00031   0.04507   0.00000   0.04511  -2.86737
   D62        2.79020   0.00076   0.09667   0.00000   0.09667   2.88687
   D63        0.49683  -0.00033   0.07245   0.00000   0.07230   0.56913
   D64       -1.48848  -0.00004   0.08453   0.00000   0.08463  -1.40385
   D65        3.11743  -0.00067  -0.09512   0.00000  -0.09507   3.02236
   D66        0.98817  -0.00052  -0.09498   0.00000  -0.09497   0.89320
   D67       -1.05765  -0.00048  -0.08594   0.00000  -0.08590  -1.14355
   D68        0.44747  -0.00009  -0.03673   0.00000  -0.03670   0.41077
   D69       -1.68179   0.00006  -0.03659   0.00000  -0.03661  -1.71839
   D70        2.55558   0.00010  -0.02755   0.00000  -0.02754   2.52804
   D71       -1.25143   0.00072  -0.06151   0.00000  -0.06148  -1.31291
   D72        2.90250   0.00087  -0.06137   0.00000  -0.06139   2.84111
   D73        0.85668   0.00091  -0.05233   0.00000  -0.05232   0.80436
   D74        3.08470   0.00037   0.02030   0.00000   0.02038   3.10508
   D75       -0.32128   0.00003   0.02233   0.00000   0.02234  -0.29893
   D76        1.33306  -0.00066   0.02598   0.00000   0.02600   1.35906
   D77       -1.06977   0.00000  -0.00320   0.00000  -0.00320  -1.07297
   D78       -3.12864   0.00001  -0.00422   0.00000  -0.00422  -3.13286
   D79        0.91109  -0.00004  -0.00305   0.00000  -0.00305   0.90804
   D80        3.09487   0.00001  -0.00334   0.00000  -0.00334   3.09153
   D81        1.03599   0.00003  -0.00435   0.00000  -0.00435   1.03163
   D82       -1.20746  -0.00003  -0.00319   0.00000  -0.00319  -1.21065
   D83        1.00678   0.00001  -0.00320   0.00000  -0.00320   1.00359
   D84       -1.05209   0.00003  -0.00422   0.00000  -0.00421  -1.05631
   D85        2.98764  -0.00003  -0.00305   0.00000  -0.00305   2.98459
   D86       -3.08512   0.00007  -0.00053   0.00000  -0.00053  -3.08565
   D87        1.07436   0.00001  -0.00134   0.00000  -0.00135   1.07302
   D88       -1.00445  -0.00005  -0.00272   0.00000  -0.00272  -1.00717
   D89       -1.03632   0.00009  -0.00050   0.00000  -0.00050  -1.03681
   D90        3.12317   0.00002  -0.00132   0.00000  -0.00132   3.12185
   D91        1.04435  -0.00003  -0.00269   0.00000  -0.00269   1.04166
   D92        1.20552  -0.00002  -0.00038   0.00000  -0.00038   1.20515
   D93       -0.91818  -0.00009  -0.00119   0.00000  -0.00119  -0.91937
   D94       -2.99699  -0.00014  -0.00257   0.00000  -0.00257  -2.99956
   D95       -0.75239  -0.00006  -0.00700   0.00000  -0.00697  -0.75936
   D96       -2.92468  -0.00003  -0.00176   0.00000  -0.00178  -2.92646
   D97        1.31203  -0.00007  -0.00424   0.00000  -0.00424   1.30779
   D98       -2.76670  -0.00007  -0.00745   0.00000  -0.00742  -2.77411
   D99        1.34420  -0.00004  -0.00220   0.00000  -0.00223   1.34197
   D100      -0.70228  -0.00008  -0.00468   0.00000  -0.00469  -0.70696
   D101       1.28331   0.00002  -0.00580   0.00000  -0.00577   1.27754
   D102      -0.88898   0.00005  -0.00055   0.00000  -0.00058  -0.88956
   D103      -2.93545   0.00001  -0.00304   0.00000  -0.00304  -2.93849
   D104      -3.08029  -0.00001  -0.00563   0.00000  -0.00565  -3.08594
   D105       0.01237   0.00009  -0.00061   0.00000  -0.00059   0.01177
   D106      -2.75594   0.00031   0.05196   0.00000   0.05191  -2.70403
   D107      -0.62706   0.00016   0.05199   0.00000   0.05200  -0.57505
   D108       1.40782   0.00007   0.04676   0.00000   0.04676   1.45458
   D109      -0.49009   0.00012   0.04293   0.00000   0.04285  -0.44725
   D110       1.63880  -0.00003   0.04296   0.00000   0.04294   1.68173
   D111      -2.60951  -0.00012   0.03773   0.00000   0.03770  -2.57181
   D112       1.44218   0.00019   0.05224   0.00000   0.05219   1.49437
   D113      -2.71212   0.00004   0.05227   0.00000   0.05228  -2.65983
   D114      -0.67724  -0.00005   0.04704   0.00000   0.04704  -0.63020
   D115      -0.70973  -0.00003  -0.03500   0.00000  -0.03501  -0.74474
   D116       2.48048  -0.00014  -0.03991   0.00000  -0.03994   2.44054
   D117      -2.93759  -0.00001  -0.02619   0.00000  -0.02620  -2.96379
   D118       0.25262  -0.00012  -0.03110   0.00000  -0.03113   0.22148
   D119       1.38115   0.00004  -0.03523   0.00000  -0.03525   1.34590
   D120      -1.71183  -0.00006  -0.04014   0.00000  -0.04018  -1.75201
   D121      -2.97079  -0.00007  -0.00562   0.00000  -0.00564  -2.97643
   D122       0.11887   0.00005  -0.00042   0.00000  -0.00042   0.11845
         Item               Value     Threshold  Converged?
 Maximum Force            0.003046     0.000450     NO 
 RMS     Force            0.000566     0.000300     NO 
 Maximum Displacement     0.449836     0.001800     NO 
 RMS     Displacement     0.133347     0.001200     NO 
 Predicted change in Energy=-3.373586D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 04:36:02 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.823617   -0.312742   -0.719385
      2          6           0        3.622904    0.831686   -0.050670
      3          6           0        4.828312    0.333214    0.738029
      4          1           0        4.550694   -0.274518    1.592166
      5          1           0        5.381824    1.184482    1.117518
      6          1           0        5.508003   -0.236214    0.108047
      7          6           0        4.073792    1.834648   -1.109599
      8          1           0        3.254836    2.259394   -1.681587
      9          1           0        4.764847    1.371229   -1.808285
     10          1           0        4.584917    2.661152   -0.628222
     11          6           0        2.505822   -1.423407    0.259586
     12          8           0        1.438558   -1.463351    0.837850
     13          7           0        1.525872    0.183042   -1.207011
     14          1           0        1.601350    1.152692   -1.469705
     15          1           0        1.253273   -0.312674   -2.043084
     16         29           0        0.076287   -0.095998    0.256063
     17          1           0       -3.856498    1.539205   -1.340475
     18          1           0       -5.134166    1.850080    0.750308
     19          1           0       -5.556091    0.142157    0.754368
     20          6           0       -5.278942    0.976490    0.121499
     21          6           0       -4.031290    0.675846   -0.702008
     22          1           0       -4.461980   -1.428831   -1.016498
     23          6           0       -4.227151   -0.542751   -1.598851
     24          1           0       -3.354114   -0.760640   -2.208267
     25          8           0       -3.621093   -1.134182    1.547772
     26          6           0       -2.753970    0.589498    0.156220
     27          1           0       -6.109033    1.181609   -0.546808
     28          7           0       -1.522218    0.794807   -0.629703
     29          6           0       -2.560437   -0.680782    0.951549
     30          8           0       -1.474378   -1.212051    1.061757
     31          1           0       -3.407091   -1.912249    2.070342
     32          1           0       -5.053727   -0.367071   -2.278827
     33         17           0        0.363666    1.526612    2.006187
     34          1           0        2.940707    1.322611    0.639447
     35          1           0        3.409903   -0.726584   -1.535124
     36          8           0        3.383273   -2.350607    0.502687
     37          1           0        4.182193   -2.263028   -0.018154
     38          1           0       -2.785256    1.374564    0.907554
     39          1           0       -1.645190    0.429950   -1.563444
     40          1           0       -1.353295    1.783674   -0.732401
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547823   0.000000
     3  C    2.561272   1.524313   0.000000
     4  H    2.885745   2.187097   1.084417   0.000000
     5  H    3.487165   2.140778   1.083995   1.744921   0.000000
     6  H    2.810058   2.172372   1.087706   1.766498   1.747379
     7  C    2.515251   1.526618   2.497466   3.460571   2.663404
     8  H    2.779868   2.198571   3.469948   4.337905   3.676208
     9  H    2.791028   2.164336   2.750494   3.783835   2.995974
    10  H    3.457533   2.146155   2.710200   3.680958   2.421410
    11  C    1.514250   2.535661   2.951031   2.697632   3.975993
    12  O    2.380603   3.290598   3.837714   3.415803   4.758002
    13  N    1.472319   2.481009   3.835602   4.146601   4.612449
    14  H    2.050467   2.490660   3.994862   4.484486   4.581126
    15  H    2.053816   3.300670   4.575223   4.908104   5.410714
    16  Cu   2.923405   3.678746   4.795650   4.673046   5.525437
    17  H    6.959842   7.622705   9.011133   9.086850   9.566303
    18  H    8.376402   8.852399  10.077302   9.950837  10.543430
    19  H    8.520469   9.239994  10.386174  10.150006  10.993467
    20  C    8.247464   8.904688  10.146453  10.017466  10.709213
    21  C    6.925848   7.683438   8.982409   8.934030   9.600839
    22  H    7.376575   8.450332   9.617312   9.453352  10.405955
    23  C    7.109127   8.118454   9.393068   9.343720  10.133824
    24  H    6.370380   7.474591   8.765231   8.784395   9.547825
    25  O    6.881065   7.674318   8.614023   8.217001   9.306656
    26  C    5.717535   6.384825   7.608889   7.494437   8.213967
    27  H    9.058427   9.750856  11.045185  10.969289  11.610762
    28  N    4.485643   5.177733   6.512526   6.554420   7.132350
    29  C    5.649382   6.444045   7.461059   7.151478   8.160041
    30  O    4.738564   5.603270   6.497426   6.120604   7.263194
    31  H    7.011614   7.838923   8.639389   8.138622   9.367105
    32  H    8.030402   9.038010  10.355989  10.355581  11.083465
    33  Cl   4.106498   3.916148   4.792232   4.576755   5.107709
    34  H    2.129440   1.087502   2.133467   2.459787   2.491322
    35  H    1.086474   2.162679   2.881368   3.359421   3.818005
    36  O    2.441222   3.238922   3.057191   2.619156   4.107198
    37  H    2.478118   3.145015   2.780243   2.585168   3.822851
    38  H    6.078930   6.502109   7.686324   7.550122   8.171990
    39  H    4.608065   5.495697   6.871126   6.988786   7.558823
    40  H    4.673513   5.112103   6.517536   6.670597   7.010212
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.797873   0.000000
     8  H    3.808885   1.085480   0.000000
     9  H    2.609306   1.086497   1.756423   0.000000
    10  H    3.128723   1.084473   1.743589   1.757505   0.000000
    11  C    3.231947   3.866279   4.229917   4.145994   4.668453
    12  O    4.312640   4.649066   4.848223   5.108921   5.390776
    13  N    4.214560   3.037957   2.743315   3.502039   3.979168
    14  H    4.436248   2.589924   2.000924   3.189060   3.447494
    15  H    4.768222   3.665748   3.279096   3.901514   4.684584
    16  Cu   5.435541   4.644617   4.405171   5.328872   5.358319
    17  H    9.640757   7.939148   7.155844   8.635661   8.545381
    18  H   10.863742   9.393933   8.743970  10.235534   9.849810
    19  H   11.089412   9.953569   9.383443  10.705119  10.540253
    20  C   10.854907   9.472363   8.816027  10.235115  10.034733
    21  C    9.616972   8.197640   7.520295   8.892662   8.842279
    22  H   10.103835   9.138838   8.578729   9.674792   9.936048
    23  C    9.888411   8.648528   7.989930   9.195825   9.426539
    24  H    9.174827   7.944581   7.285343   8.403712   8.788254
    25  O    9.285448   8.665265   8.320067   9.373590   9.299361
    26  C    8.303272   7.054859   6.501680   7.810441   7.665922
    27  H   11.721543  10.219252   9.493755  10.948449  10.796121
    28  N    7.143618   5.711995   5.106047   6.422499   6.385948
    29  C    8.124584   7.388417   7.028189   8.092417   8.044892
    30  O    7.114454   6.691737   6.476290   7.337466   7.387339
    31  H    9.281088   8.950691   8.709814   9.623178   9.595334
    32  H   10.828870   9.461831   8.734256   9.982359  10.237093
    33  Cl   5.759748   4.854693   4.742944   5.826211   5.103553
    34  H    3.050136   2.145978   2.522585   3.053070   2.470243
    35  H    2.709704   2.679875   2.993587   2.512232   3.698633
    36  O    3.023388   4.537911   5.102906   4.593626   5.276422
    37  H    2.425216   4.241928   4.907067   4.092906   4.978144
    38  H    8.485986   7.164295   6.630934   8.023705   7.637628
    39  H    7.376030   5.906429   5.231738   6.483404   6.683347
    40  H    7.201646   5.440418   4.728862   6.225696   6.003597
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214512   0.000000
    13  N    2.385767   2.626726   0.000000
    14  H    3.231842   3.492133   1.007436   0.000000
    15  H    2.846910   3.107759   1.009486   1.611589   0.000000
    16  Cu   2.768513   2.015914   2.078400   2.619794   2.591972
    17  H    7.198359   6.465141   5.552197   5.473043   5.480225
    18  H    8.326221   7.361195   7.139064   7.126149   7.299309
    19  H    8.227408   7.177028   7.348665   7.562847   7.375638
    20  C    8.147461   7.182672   6.978538   7.064092   7.001228
    21  C    6.932919   6.071784   5.601780   5.704681   5.540962
    22  H    7.083691   6.185155   6.203934   6.605576   5.913019
    23  C    7.040047   6.235805   5.811849   6.071460   5.503210
    24  H    6.392840   5.722092   5.070238   5.363109   4.632059
    25  O    6.267549   5.119806   5.984577   6.450494   6.109711
    26  C    5.632751   4.717637   4.510062   4.682909   4.659275
    27  H    9.036156   8.116601   7.728181   7.765474   7.659978
    28  N    4.683632   4.002397   3.162024   3.254284   3.305678
    29  C    5.166942   4.076433   4.701436   5.152143   4.862891
    30  O    4.065728   2.932316   4.011869   4.632539   4.229538
    31  H    6.203254   5.020046   6.282151   6.856405   6.418560
    32  H    8.044014   7.284591   6.688986   6.874184   6.311638
    33  Cl   4.042531   3.385304   3.671586   3.708572   4.535523
    34  H    2.806071   3.171341   2.590324   2.504250   3.566169
    35  H    2.126948   3.171755   2.117699   2.608988   2.253974
    36  O    1.299507   2.163671   3.576644   4.397577   3.895000
    37  H    1.895342   2.983247   3.801668   4.520498   4.059902
    38  H    6.020300   5.089128   4.947417   4.994287   5.278518
    39  H    4.897884   4.342845   3.200569   3.327336   3.030285
    40  H    5.114899   4.561064   3.328195   3.109933   3.592598
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.548584   0.000000
    18  H    5.583935   2.469910   0.000000
    19  H    5.659391   3.037882   1.759272   0.000000
    20  C    5.463224   2.115979   1.086057   1.083257   0.000000
    21  C    4.287871   1.087925   2.168959   2.175057   1.524856
    22  H    4.898135   3.046442   3.784798   2.607882   2.783529
    23  C    4.707427   2.130418   3.473739   2.787978   2.524670
    24  H    4.275783   2.508931   4.328696   3.800125   3.485741
    25  O    4.051785   3.942636   3.439645   2.450050   3.039350
    26  C    2.913800   2.087488   2.758141   2.899961   2.554692
    27  H    6.366716   2.414891   1.754916   1.754784   1.085247
    28  N    2.033060   2.551115   4.008017   4.314364   3.835399
    29  C    2.788905   3.444051   3.615224   3.112885   3.290258
    30  O    2.073470   4.360576   4.782018   4.311467   4.488708
    31  H    4.327159   4.873210   4.345158   3.251241   3.955581
    32  H    5.728542   2.438800   3.754715   3.116401   2.759971
    33  Cl   2.403827   5.386101   5.648719   6.207036   5.974421
    34  H    3.219369   7.083008   8.092842   8.579176   8.243221
    35  H    3.836532   7.613952   9.212139   9.294381   9.007823
    36  O    4.010017   8.422717   9.500203   9.283827   9.287025
    37  H    4.650772   8.990331  10.212872  10.060611  10.001353
    38  H    3.282594   2.495656   2.401712   3.036416   2.644771
    39  H    2.559435   2.483957   4.420766   4.555241   4.042510
    40  H    2.560065   2.587574   4.061751   4.750637   4.097730
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171189   0.000000
    23  C    1.525669   1.086010   0.000000
    24  H    2.188806   1.759022   1.086765   0.000000
    25  O    2.916500   2.714661   3.258577   3.783998   0.000000
    26  C    1.541285   2.892441   2.555880   2.788161   2.378947
    27  H    2.144038   3.122145   2.760741   3.757972   3.992492
    28  N    2.512931   3.706262   3.169380   2.875261   3.587154
    29  C    2.595785   2.837014   3.049840   3.258947   1.298478
    30  O    3.634945   3.645806   3.886458   3.798715   2.202422
    31  H    3.843668   3.297736   4.001374   4.431197   0.961387
    32  H    2.149281   1.752419   1.084647   1.746013   4.157373
    33  Cl   5.231994   6.415460   6.193073   6.067539   4.813343
    34  H    7.129275   8.069223   7.737424   7.216244   7.065275
    35  H    7.617890   7.920142   7.639531   6.797514   7.687996
    36  O    8.098546   8.043978   8.099590   7.434356   7.185613
    37  H    8.750197   8.741527   8.727830   7.990600   8.038513
    38  H    2.152091   3.791095   3.469469   3.819821   2.720718
    39  H    2.548727   3.418848   2.759334   2.180303   4.003794
    40  H    2.898252   4.479377   3.797635   3.557385   4.342347
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.478691   0.000000
    28  N    1.475480   4.603842   0.000000
    29  C    1.511163   4.278564   2.399087   0.000000
    30  O    2.388081   5.458674   2.625034   1.214050   0.000000
    31  H    3.217012   4.870516   4.262762   1.866824   2.289739
    32  H    3.483297   2.551855   4.067078   4.092705   4.968424
    33  Cl   3.744358   6.966537   3.322651   3.812510   3.430835
    34  H    5.761971   9.128246   4.669798   5.862899   5.108408
    35  H    6.525798   9.758489   5.240251   6.467658   5.552987
    36  O    6.813957  10.182429   5.936310   6.190112   5.020522
    37  H    7.501845  10.865281   6.501127   6.993346   5.853850
    38  H    1.087111   3.633166   2.072328   2.068073   2.903921
    39  H    2.052338   4.639443   1.010007   2.897687   3.101133
    40  H    2.043917   4.797288   1.008434   3.219693   3.494000
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.900434   0.000000
    33  Cl   5.103772   7.162089   0.000000
    34  H    7.266796   8.676539   2.924164   0.000000
    35  H    7.802346   8.503844   5.186264   3.024583   0.000000
    36  O    6.982747   9.102428   5.139198   3.702310   2.605923
    37  H    7.879220   9.695747   5.748085   3.851043   2.293097
    38  H    3.541454   4.281620   3.338536   5.732472   6.982943
    39  H    4.668468   3.572833   4.240334   5.165271   5.185782
    40  H    5.072800   4.550860   3.242515   4.531336   5.443695
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957715   0.000000
    38  H    7.217449   7.914187   0.000000
    39  H    6.106213   6.602912   2.880603   0.000000
    40  H    6.407246   6.894025   2.215251   1.615055   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.18D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.830888   -0.089016   -0.987035
      2          6           0       -3.624006   -0.865055    0.092077
      3          6           0       -4.832747   -0.094638    0.610665
      4          1           0       -4.559154    0.810382    1.141745
      5          1           0       -5.381598   -0.719807    1.305627
      6          1           0       -5.515304    0.164206   -0.195697
      7          6           0       -4.068469   -2.215421   -0.464274
      8          1           0       -3.246733   -2.832181   -0.814451
      9          1           0       -4.761739   -2.081459   -1.290049
     10          1           0       -4.575139   -2.776152    0.313511
     11          6           0       -2.520084    1.326288   -0.547412
     12          8           0       -1.453426    1.604715   -0.037747
     13          7           0       -1.530015   -0.733546   -1.232049
     14          1           0       -1.599761   -1.726348   -1.075822
     15          1           0       -1.259746   -0.620901   -2.198139
     16         29           0       -0.082966    0.126494   -0.012983
     17          1           0        3.860135   -1.996415   -0.809744
     18          1           0        5.138268   -1.419528    1.223488
     19          1           0        5.550376    0.143502    0.529125
     20          6           0        5.278416   -0.878024    0.292547
     21          6           0        4.029571   -0.946670   -0.579726
     22          1           0        4.448364    0.848519   -1.726883
     23          6           0        4.218989   -0.199386   -1.896294
     24          1           0        3.345094   -0.254104   -2.540011
     25          8           0        3.607589    1.621894    0.735712
     26          6           0        2.751243   -0.524463    0.170725
     27          1           0        6.110086   -1.333565   -0.235247
     28          7           0        1.521178   -1.039529   -0.460693
     29          6           0        2.549925    0.958755    0.378450
     30          8           0        1.460764    1.482745    0.264074
     31          1           0        3.388798    2.544326    0.895449
     32          1           0        5.046983   -0.632838   -2.446752
     33         17           0       -0.362111   -0.641706    2.247622
     34          1           0       -2.939431   -1.027673    0.921277
     35          1           0       -3.419032   -0.047525   -1.899608
     36          8           0       -3.402995    2.267104   -0.702499
     37          1           0       -4.201075    1.970115   -1.140774
     38          1           0        2.786569   -0.934167    1.177058
     39          1           0        1.642634   -1.087035   -1.462245
     40          1           0        1.358000   -1.985062   -0.150402
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6792496      0.1712888      0.1664762
 Leave Link  202 at Tue Jul 20 04:36:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.0666321309 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2766
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       7.41%
 GePol: Cavity surface area                          =    367.402 Ang**2
 GePol: Cavity volume                                =    400.361 Ang**3
 Leave Link  301 at Tue Jul 20 04:36:02 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.47D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 04:36:03 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 04:36:04 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998976   -0.045222    0.000743   -0.001489 Ang=  -5.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997015    0.077099   -0.001528    0.003815 Ang=   8.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.13D-01
 Max alpha theta=  5.514 degrees.
 Max  beta theta=  5.543 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 20 04:36:07 2021, MaxMem=  4294967296 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22952268.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2750.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.41D-15 for   2290    833.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for    497.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.47D-08 for   2137   2120.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.55D-14 for    169.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.18D-14 for   2547    483.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    155.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.93D-16 for   1992    683.
 E= -2905.09652520458    
 DIIS: error= 6.04D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09652520458     IErMin= 1 ErrMin= 6.04D-04
 ErrMax= 6.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-04 BMatP= 5.09D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   325.071 Goal=   None    Shift=    0.000
 Gap=   324.881 Goal=   None    Shift=    0.000
 RMSDP=6.11D-04 MaxDP=1.89D-01              OVMax= 4.99D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.90D-04    CP:  1.02D+00
 E= -2905.09667802913     Delta-E=       -0.000152824550 Rises=F Damp=F
 DIIS: error= 4.96D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09667802913     IErMin= 2 ErrMin= 4.96D-05
 ErrMax= 4.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-02 0.997D+00
 Coeff:      0.281D-02 0.997D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=4.37D-03 DE=-1.53D-04 OVMax= 6.49D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  1.02D+00  1.04D+00
 E= -2905.09667975448     Delta-E=       -0.000001725351 Rises=F Damp=F
 DIIS: error= 5.89D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09667975448     IErMin= 2 ErrMin= 4.96D-05
 ErrMax= 5.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-01 0.517D+00 0.508D+00
 Coeff:     -0.252D-01 0.517D+00 0.508D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=3.65D-03 DE=-1.73D-06 OVMax= 3.23D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.68D-06    CP:  1.02D+00  1.05D+00  8.55D-01
 E= -2905.09668240975     Delta-E=       -0.000002655276 Rises=F Damp=F
 DIIS: error= 8.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09668240975     IErMin= 4 ErrMin= 8.84D-06
 ErrMax= 8.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 1.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.813D-02 0.118D+00 0.164D+00 0.726D+00
 Coeff:     -0.813D-02 0.118D+00 0.164D+00 0.726D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=3.02D-04 DE=-2.66D-06 OVMax= 9.28D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.02D+00  1.05D+00  8.83D-01  1.07D+00
 E= -2905.09668245742     Delta-E=       -0.000000047662 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09668245742     IErMin= 5 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.307D-01-0.330D-02 0.399D+00 0.635D+00
 Coeff:      0.155D-03-0.307D-01-0.330D-02 0.399D+00 0.635D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=3.77D-04 DE=-4.77D-08 OVMax= 2.85D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.73D-07    CP:  1.02D+00  1.05D+00  9.13D-01  1.12D+00  1.21D+00
 E= -2905.09668247660     Delta-E=       -0.000000019189 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09668247660     IErMin= 6 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-03-0.239D-01-0.133D-01 0.137D+00 0.315D+00 0.585D+00
 Coeff:      0.638D-03-0.239D-01-0.133D-01 0.137D+00 0.315D+00 0.585D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.10D-07 MaxDP=7.76D-05 DE=-1.92D-08 OVMax= 1.87D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.02D+00  1.05D+00  9.24D-01  1.14D+00  1.19D+00
                    CP:  1.05D+00
 E= -2905.09668248054     Delta-E=       -0.000000003940 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09668248054     IErMin= 7 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-03-0.436D-02-0.406D-02-0.900D-02 0.159D-01 0.206D+00
 Coeff-Com:  0.795D+00
 Coeff:      0.226D-03-0.436D-02-0.406D-02-0.900D-02 0.159D-01 0.206D+00
 Coeff:      0.795D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=2.63D-05 DE=-3.94D-09 OVMax= 2.40D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.02D+00  1.05D+00  9.27D-01  1.15D+00  1.20D+00
                    CP:  1.05D+00  1.34D+00
 E= -2905.09668248397     Delta-E=       -0.000000003425 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09668248397     IErMin= 8 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03 0.658D-02 0.283D-02-0.538D-01-0.106D+00-0.120D+00
 Coeff-Com:  0.353D+00 0.917D+00
 Coeff:     -0.112D-03 0.658D-02 0.283D-02-0.538D-01-0.106D+00-0.120D+00
 Coeff:      0.353D+00 0.917D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.45D-05 DE=-3.43D-09 OVMax= 3.13D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.17D-08    CP:  1.02D+00  1.05D+00  9.29D-01  1.15D+00  1.22D+00
                    CP:  1.14D+00  1.58D+00  1.34D+00
 E= -2905.09668248803     Delta-E=       -0.000000004056 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09668248803     IErMin= 9 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 2.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-03 0.721D-02 0.598D-02 0.512D-02-0.285D-01-0.313D+00
 Coeff-Com: -0.107D+01-0.877D-01 0.248D+01
 Coeff:     -0.358D-03 0.721D-02 0.598D-02 0.512D-02-0.285D-01-0.313D+00
 Coeff:     -0.107D+01-0.877D-01 0.248D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=4.60D-05 DE=-4.06D-09 OVMax= 9.96D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.02D+00  1.05D+00  9.29D-01  1.14D+00  1.28D+00
                    CP:  1.25D+00  1.98D+00  2.20D+00  3.00D+00
 E= -2905.09668249736     Delta-E=       -0.000000009335 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09668249736     IErMin=10 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-05-0.444D-02-0.128D-02 0.552D-01 0.906D-01 0.169D-01
 Coeff-Com: -0.691D+00-0.848D+00 0.763D+00 0.162D+01
 Coeff:      0.486D-05-0.444D-02-0.128D-02 0.552D-01 0.906D-01 0.169D-01
 Coeff:     -0.691D+00-0.848D+00 0.763D+00 0.162D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=5.62D-05 DE=-9.34D-09 OVMax= 1.14D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.02D+00  1.05D+00  9.30D-01  1.14D+00  1.26D+00
                    CP:  1.23D+00  2.40D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2905.09668250205     Delta-E=       -0.000000004692 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09668250205     IErMin=11 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 6.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-04-0.346D-02-0.169D-02 0.259D-01 0.437D-01 0.684D-01
 Coeff-Com: -0.125D+00-0.313D+00-0.151D+00 0.716D+00 0.740D+00
 Coeff:      0.735D-04-0.346D-02-0.169D-02 0.259D-01 0.437D-01 0.684D-01
 Coeff:     -0.125D+00-0.313D+00-0.151D+00 0.716D+00 0.740D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.63D-08 MaxDP=1.17D-05 DE=-4.69D-09 OVMax= 2.25D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.02D+00  1.05D+00  9.31D-01  1.15D+00  1.26D+00
                    CP:  1.22D+00  2.42D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.16D+00
 E= -2905.09668250215     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09668250215     IErMin=12 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D-05 0.195D-03-0.355D-05-0.464D-02-0.976D-02 0.794D-02
 Coeff-Com:  0.872D-01 0.973D-01-0.161D+00-0.131D+00 0.117D+00 0.998D+00
 Coeff:      0.902D-05 0.195D-03-0.355D-05-0.464D-02-0.976D-02 0.794D-02
 Coeff:      0.872D-01 0.973D-01-0.161D+00-0.131D+00 0.117D+00 0.998D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=9.17D-06 DE=-9.37D-11 OVMax= 5.64D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.02D+00  1.05D+00  9.31D-01  1.15D+00  1.26D+00
                    CP:  1.22D+00  2.41D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.20D+00  1.26D+00
 E= -2905.09668250225     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09668250225     IErMin=13 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04 0.680D-03 0.289D-03-0.596D-02-0.104D-01-0.869D-02
 Coeff-Com:  0.438D-01 0.757D-01-0.639D-02-0.164D+00-0.121D+00 0.271D+00
 Coeff-Com:  0.925D+00
 Coeff:     -0.108D-04 0.680D-03 0.289D-03-0.596D-02-0.104D-01-0.869D-02
 Coeff:      0.438D-01 0.757D-01-0.639D-02-0.164D+00-0.121D+00 0.271D+00
 Coeff:      0.925D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.22D-06 DE=-1.02D-10 OVMax= 2.22D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.04D-09    CP:  1.02D+00  1.05D+00  9.31D-01  1.15D+00  1.26D+00
                    CP:  1.22D+00  2.42D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.22D+00  1.44D+00  1.43D+00
 E= -2905.09668250231     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09668250231     IErMin=14 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 9.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-05 0.166D-03 0.983D-04-0.131D-03 0.412D-03-0.527D-02
 Coeff-Com: -0.237D-01-0.174D-01 0.711D-01-0.216D-02-0.996D-01-0.309D+00
 Coeff-Com:  0.365D+00 0.102D+01
 Coeff:     -0.772D-05 0.166D-03 0.983D-04-0.131D-03 0.412D-03-0.527D-02
 Coeff:     -0.237D-01-0.174D-01 0.711D-01-0.216D-02-0.996D-01-0.309D+00
 Coeff:      0.365D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.29D-06 DE=-6.37D-11 OVMax= 2.29D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.53D-09    CP:  1.02D+00  1.05D+00  9.31D-01  1.15D+00  1.26D+00
                    CP:  1.22D+00  2.42D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.22D+00  1.56D+00  1.70D+00  1.83D+00
 E= -2905.09668250223     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.09668250231     IErMin=15 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 6.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-05-0.527D-03-0.195D-03 0.474D-02 0.785D-02 0.658D-02
 Coeff-Com: -0.330D-01-0.597D-01 0.506D-03 0.135D+00 0.103D+00-0.248D+00
 Coeff-Com: -0.783D+00 0.102D+00 0.177D+01
 Coeff:      0.752D-05-0.527D-03-0.195D-03 0.474D-02 0.785D-02 0.658D-02
 Coeff:     -0.330D-01-0.597D-01 0.506D-03 0.135D+00 0.103D+00-0.248D+00
 Coeff:     -0.783D+00 0.102D+00 0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=2.21D-06 DE= 8.19D-11 OVMax= 4.56D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.96D-09    CP:  1.02D+00  1.05D+00  9.31D-01  1.15D+00  1.26D+00
                    CP:  1.23D+00  2.41D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.23D+00  1.64D+00  2.03D+00  3.00D+00  2.36D+00
 E= -2905.09668250231     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 8.04D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2905.09668250231     IErMin=16 ErrMin= 8.04D-08
 ErrMax= 8.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-12 BMatP= 4.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04-0.417D-03-0.161D-03 0.199D-02 0.291D-02 0.659D-02
 Coeff-Com:  0.195D-01-0.783D-02-0.857D-01 0.619D-01 0.171D+00 0.246D+00
 Coeff-Com: -0.779D+00-0.111D+01 0.785D+00 0.168D+01
 Coeff:      0.121D-04-0.417D-03-0.161D-03 0.199D-02 0.291D-02 0.659D-02
 Coeff:      0.195D-01-0.783D-02-0.857D-01 0.619D-01 0.171D+00 0.246D+00
 Coeff:     -0.779D+00-0.111D+01 0.785D+00 0.168D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=2.00D-06 DE=-8.19D-11 OVMax= 7.06D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.02D+00  1.05D+00  9.30D-01  1.15D+00  1.26D+00
                    CP:  1.23D+00  2.41D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.24D+00  1.68D+00  2.44D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00
 E= -2905.09668250232     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09668250232     IErMin=17 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 3.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05 0.235D-03 0.876D-04-0.276D-02-0.403D-02-0.347D-02
 Coeff-Com:  0.310D-01 0.353D-01-0.243D-01-0.760D-01-0.199D-01 0.261D+00
 Coeff-Com:  0.325D+00-0.383D+00-0.107D+01 0.505D+00 0.142D+01
 Coeff:     -0.106D-05 0.235D-03 0.876D-04-0.276D-02-0.403D-02-0.347D-02
 Coeff:      0.310D-01 0.353D-01-0.243D-01-0.760D-01-0.199D-01 0.261D+00
 Coeff:      0.325D+00-0.383D+00-0.107D+01 0.505D+00 0.142D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=1.55D-06 DE=-7.28D-12 OVMax= 5.90D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.02D+00  1.05D+00  9.30D-01  1.15D+00  1.26D+00
                    CP:  1.23D+00  2.41D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.24D+00  1.74D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00
 E= -2905.09668250235     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09668250235     IErMin=18 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 1.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-05 0.153D-03 0.487D-04-0.112D-02-0.174D-02-0.179D-02
 Coeff-Com:  0.228D-02 0.118D-01 0.124D-01-0.323D-01-0.438D-01 0.716D-02
 Coeff-Com:  0.217D+00 0.174D+00-0.394D+00-0.252D+00 0.268D+00 0.103D+01
 Coeff:     -0.314D-05 0.153D-03 0.487D-04-0.112D-02-0.174D-02-0.179D-02
 Coeff:      0.228D-02 0.118D-01 0.124D-01-0.323D-01-0.438D-01 0.716D-02
 Coeff:      0.217D+00 0.174D+00-0.394D+00-0.252D+00 0.268D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.22D-09 MaxDP=7.33D-07 DE=-3.46D-11 OVMax= 1.67D-06

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.09668250     A.U. after   18 cycles
            NFock= 18  Conv=0.62D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900691352956D+03 PE=-1.120659907180D+04 EE= 3.234744404208D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 04:44:37 2021, MaxMem=  4294967296 cpu:      8125.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.93549345D+02


 **** Warning!!: The largest beta MO coefficient is  0.92751228D+02

 Leave Link  801 at Tue Jul 20 04:44:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 04:44:39 2021, MaxMem=  4294967296 cpu:        22.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 04:44:39 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 04:59:01 2021, MaxMem=  4294967296 cpu:     13747.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.51D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 6.02D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.42D-01 9.17D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.27D-03 4.56D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.39D-05 5.92D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-07 3.16D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.21D-09 2.77D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 2.54D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.77D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.46D-15 4.80D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.98D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 06:24:50 2021, MaxMem=  4294967296 cpu:     82226.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Jul 20 06:25:21 2021, MaxMem=  4294967296 cpu:       457.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 06:25:21 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 06:35:13 2021, MaxMem=  4294967296 cpu:      9458.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.05092432D-01-1.08493205D+00-5.33872901D+00
 Polarizability= 2.47180897D+02-1.85888200D+00 2.06515023D+02
                 5.02747165D+00 6.61011222D-01 1.98773769D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000062098   -0.000072794   -0.000037851
      2        6           0.000074392   -0.000052390    0.000053114
      3        6          -0.000048699   -0.000009942    0.000062513
      4        1          -0.000024607   -0.000079068   -0.000059058
      5        1          -0.000001279    0.000025955    0.000005047
      6        1           0.000346875    0.000176230    0.000141196
      7        6           0.000042086    0.000070049    0.000055734
      8        1           0.000002085   -0.000014956    0.000078237
      9        1           0.000054071   -0.000010447    0.000003017
     10        1           0.000019186    0.000001533   -0.000010752
     11        6           0.000304544   -0.000134501   -0.000148256
     12        8          -0.000165236    0.000084939    0.000024015
     13        7          -0.000141990    0.000085817    0.000037718
     14        1          -0.000038990   -0.000200014   -0.000150110
     15        1           0.000187318    0.000074622   -0.000015092
     16       29          -0.000384056   -0.000593360   -0.000283459
     17        1          -0.000049876    0.000025952    0.000050776
     18        1           0.000024487   -0.000001199    0.000005137
     19        1          -0.000015758   -0.000013989    0.000010320
     20        6           0.000021079   -0.000015654   -0.000002011
     21        6           0.000034203   -0.000054102   -0.000042048
     22        1          -0.000009167   -0.000073212   -0.000013218
     23        6          -0.000001872   -0.000012885   -0.000072712
     24        1          -0.000030557   -0.000038161    0.000038052
     25        8          -0.000000304   -0.000024994    0.000131365
     26        6          -0.000069160    0.000289054    0.000007600
     27        1           0.000001781   -0.000008238    0.000007027
     28        7           0.000364389    0.000427650    0.000144095
     29        6          -0.000189028   -0.000416560    0.000217366
     30        8           0.000219885   -0.000290754    0.000065939
     31        1           0.000000051    0.000127689   -0.000072478
     32        1          -0.000014579   -0.000005982    0.000027239
     33       17          -0.000079916    0.000126699    0.000164505
     34        1           0.000160076    0.000161018   -0.000138248
     35        1          -0.000128382    0.000209086   -0.000105486
     36        8          -0.000064538    0.000079963    0.000009751
     37        1          -0.000253399   -0.000124750    0.000036230
     38        1           0.000067350    0.000135224   -0.000104923
     39        1           0.000048026    0.000139738   -0.000057818
     40        1          -0.000198396    0.000006734   -0.000062474
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000593360 RMS     0.000140975
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 06:35:14 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000571435 RMS     0.000121444
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12144D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0  1  0
     Eigenvalues ---   -0.00046   0.00101   0.00142   0.00170   0.00184
     Eigenvalues ---    0.00275   0.00280   0.00300   0.00336   0.00458
     Eigenvalues ---    0.00696   0.00810   0.01230   0.01367   0.01589
     Eigenvalues ---    0.01653   0.02017   0.02533   0.02843   0.03340
     Eigenvalues ---    0.03539   0.03583   0.03629   0.03751   0.03770
     Eigenvalues ---    0.04027   0.04170   0.04379   0.04433   0.04543
     Eigenvalues ---    0.04565   0.04720   0.04734   0.04780   0.04786
     Eigenvalues ---    0.04851   0.04889   0.04935   0.04959   0.04978
     Eigenvalues ---    0.04999   0.05106   0.05244   0.05352   0.05549
     Eigenvalues ---    0.05732   0.05926   0.06128   0.06666   0.07565
     Eigenvalues ---    0.07955   0.10037   0.12158   0.12589   0.12697
     Eigenvalues ---    0.12785   0.12993   0.13023   0.13121   0.13537
     Eigenvalues ---    0.14469   0.14514   0.15071   0.15346   0.15656
     Eigenvalues ---    0.15803   0.16029   0.16701   0.17491   0.17619
     Eigenvalues ---    0.18743   0.19215   0.19499   0.20313   0.21173
     Eigenvalues ---    0.22623   0.23831   0.24603   0.27418   0.27628
     Eigenvalues ---    0.30094   0.30494   0.31346   0.31391   0.31699
     Eigenvalues ---    0.31789   0.33521   0.34285   0.34810   0.34914
     Eigenvalues ---    0.35010   0.35083   0.35152   0.35190   0.35332
     Eigenvalues ---    0.35353   0.35473   0.35531   0.35838   0.36134
     Eigenvalues ---    0.36221   0.36221   0.36382   0.37232   0.46880
     Eigenvalues ---    0.46961   0.47525   0.47882   0.49613   0.50252
     Eigenvalues ---    0.54941   0.55702   0.81675   0.82163
 Eigenvalue     1 is  -4.60D-04 should be greater than     0.000000 Eigenvector:
                          D63      D107      D106      D113      D112
   1                   -0.24675  -0.22113  -0.22032  -0.21248  -0.21167
                         D108      D114       A82       D64      D110
   1                   -0.21058  -0.20194   0.19244  -0.19030  -0.18328
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.81521942D-04 EMin=-4.59965923D-04
 I=     1 Eig=   -4.60D-04 Dot1= -5.48D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.48D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.53D-06.
 Quintic linear search produced a step of -0.07365.
 Iteration  1 RMS(Cart)=  0.14620295 RMS(Int)=  0.00431491
 Iteration  2 RMS(Cart)=  0.00947709 RMS(Int)=  0.00057639
 Iteration  3 RMS(Cart)=  0.00003498 RMS(Int)=  0.00057626
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00057626
 ITry= 1 IFail=0 DXMaxC= 5.73D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92496   0.00057   0.00012  -0.00057  -0.00045   2.92451
    R2        2.86152   0.00019  -0.00009   0.00123   0.00123   2.86275
    R3        2.78228   0.00029   0.00001   0.00288   0.00295   2.78523
    R4        2.05314  -0.00007   0.00000   0.00024   0.00024   2.05337
    R5        2.88053   0.00025  -0.00013   0.00041   0.00028   2.88082
    R6        2.88489  -0.00002  -0.00012  -0.00014  -0.00026   2.88463
    R7        2.05508  -0.00012  -0.00009  -0.00053  -0.00063   2.05445
    R8        2.04925   0.00000   0.00004   0.00013   0.00017   2.04943
    R9        2.04845   0.00002   0.00002  -0.00004  -0.00002   2.04843
   R10        2.05547   0.00004  -0.00028   0.00070   0.00043   2.05589
   R11        2.05126  -0.00005  -0.00001  -0.00009  -0.00010   2.05116
   R12        2.05318   0.00005   0.00001   0.00017   0.00018   2.05336
   R13        2.04936   0.00000   0.00002   0.00004   0.00006   2.04942
   R14        2.29509   0.00007   0.00009  -0.00063  -0.00048   2.29462
   R15        2.45571  -0.00017   0.00000   0.00065   0.00065   2.45636
   R16        3.80953  -0.00019   0.00082   0.01513   0.01589   3.82542
   R17        1.90378  -0.00016   0.00005   0.00038   0.00043   1.90421
   R18        1.90765  -0.00007   0.00004  -0.00026  -0.00021   1.90744
   R19        3.92761   0.00035  -0.00107  -0.02316  -0.02426   3.90335
   R20        3.84193   0.00006  -0.00012   0.02151   0.02050   3.86243
   R21        3.91829   0.00005  -0.00147  -0.05637  -0.05833   3.85996
   R22        4.54257   0.00020   0.00231   0.03159   0.03390   4.57648
   R23        2.05588  -0.00002   0.00000  -0.00005  -0.00005   2.05583
   R24        2.05235   0.00001   0.00001  -0.00031  -0.00030   2.05205
   R25        2.04706   0.00001   0.00001  -0.00014  -0.00013   2.04693
   R26        2.88156  -0.00003   0.00002  -0.00104  -0.00102   2.88054
   R27        2.05082   0.00000   0.00000   0.00001   0.00001   2.05083
   R28        2.88310   0.00014  -0.00008   0.00087   0.00079   2.88389
   R29        2.91261   0.00003  -0.00012   0.00261   0.00249   2.91509
   R30        2.05226   0.00006  -0.00003   0.00070   0.00067   2.05294
   R31        2.05369  -0.00004  -0.00003  -0.00003  -0.00006   2.05363
   R32        2.04969  -0.00001   0.00000  -0.00021  -0.00021   2.04948
   R33        2.45377  -0.00001  -0.00011  -0.00151  -0.00162   2.45215
   R34        1.81676  -0.00015   0.00000   0.00005   0.00005   1.81681
   R35        2.78825   0.00017  -0.00005   0.00161   0.00147   2.78973
   R36        2.85568   0.00045   0.00002  -0.00245  -0.00129   2.85439
   R37        2.05434   0.00002   0.00004  -0.00155  -0.00151   2.05283
   R38        1.90864   0.00000   0.00006  -0.00033  -0.00027   1.90837
   R39        1.90566  -0.00002   0.00004  -0.00051  -0.00048   1.90519
   R40        2.29422   0.00015   0.00014   0.00169   0.00273   2.29696
   R41        1.80982  -0.00025   0.00006  -0.00052  -0.00046   1.80936
    A1        1.95129   0.00005  -0.00124   0.00139   0.00003   1.95132
    A2        1.92760   0.00018  -0.00044   0.00596   0.00559   1.93318
    A3        1.90430  -0.00007   0.00079  -0.00259  -0.00179   1.90251
    A4        1.85055  -0.00020  -0.00058  -0.00016  -0.00066   1.84989
    A5        1.89576   0.00011   0.00112   0.00000   0.00117   1.89692
    A6        1.93396  -0.00007   0.00032  -0.00468  -0.00443   1.92953
    A7        1.97155   0.00037  -0.00003  -0.00296  -0.00299   1.96856
    A8        1.91622   0.00000   0.00030  -0.00011   0.00018   1.91641
    A9        1.85876  -0.00010  -0.00048   0.00243   0.00195   1.86071
   A10        1.91791  -0.00023   0.00027  -0.00132  -0.00105   1.91685
   A11        1.89162  -0.00008  -0.00005   0.00218   0.00213   1.89374
   A12        1.90591   0.00004  -0.00003   0.00001  -0.00003   1.90588
   A13        1.96964  -0.00009   0.00007   0.00060   0.00067   1.97031
   A14        1.90511  -0.00012  -0.00004   0.00040   0.00036   1.90547
   A15        1.94515   0.00045  -0.00005  -0.00059  -0.00064   1.94451
   A16        1.87034   0.00006   0.00002  -0.00063  -0.00061   1.86973
   A17        1.89946  -0.00010  -0.00022   0.00046   0.00024   1.89970
   A18        1.87004  -0.00022   0.00023  -0.00028  -0.00005   1.87000
   A19        1.98205  -0.00006  -0.00023   0.00003  -0.00020   1.98185
   A20        1.93231  -0.00001   0.00035   0.00015   0.00050   1.93281
   A21        1.90923   0.00004  -0.00007  -0.00020  -0.00028   1.90895
   A22        1.88379   0.00005   0.00018   0.00035   0.00054   1.88433
   A23        1.86635   0.00001  -0.00022  -0.00041  -0.00063   1.86572
   A24        1.88676  -0.00002  -0.00002   0.00006   0.00004   1.88681
   A25        2.11340  -0.00001  -0.00068   0.00006  -0.00062   2.11278
   A26        2.09737   0.00037   0.00047   0.00024   0.00072   2.09809
   A27        2.07238  -0.00036   0.00019  -0.00028  -0.00009   2.07230
   A28        2.01985   0.00020  -0.00080  -0.00385  -0.00482   2.01503
   A29        1.92243  -0.00002  -0.00001   0.00129   0.00093   1.92336
   A30        1.92513  -0.00007   0.00023  -0.00424  -0.00410   1.92103
   A31        1.91389   0.00006  -0.00124   0.01018   0.00889   1.92279
   A32        1.85137  -0.00006  -0.00015  -0.00030  -0.00010   1.85127
   A33        1.94446   0.00003   0.00109  -0.00701  -0.00585   1.93861
   A34        1.90578   0.00006   0.00014  -0.00045  -0.00024   1.90554
   A35        1.39277  -0.00008   0.00001   0.00261   0.00267   1.39543
   A36        1.59895  -0.00024   0.00056  -0.01039  -0.00657   1.59237
   A37        1.73853   0.00006   0.00043   0.03845   0.03948   1.77801
   A38        1.75469   0.00013   0.00056  -0.00303   0.00035   1.75504
   A39        1.91612   0.00000  -0.00235  -0.07473  -0.07694   1.83918
   A40        1.38689   0.00027   0.00020   0.01099   0.01195   1.39884
   A41        1.68649  -0.00014  -0.00061   0.02490   0.02432   1.71081
   A42        1.74145  -0.00015  -0.00191  -0.03411  -0.03642   1.70503
   A43        1.89165   0.00001   0.00000   0.00020   0.00020   1.89185
   A44        1.94143  -0.00004   0.00001   0.00000   0.00000   1.94143
   A45        1.88228   0.00002  -0.00002   0.00035   0.00033   1.88261
   A46        1.95303   0.00003  -0.00001   0.00041   0.00040   1.95343
   A47        1.88563  -0.00001  -0.00001  -0.00014  -0.00015   1.88548
   A48        1.90766   0.00000   0.00004  -0.00081  -0.00077   1.90689
   A49        1.86705  -0.00002   0.00000   0.00074   0.00073   1.86778
   A50        1.88547   0.00004  -0.00012   0.00505   0.00492   1.89039
   A51        1.81120   0.00002   0.00004  -0.00103  -0.00098   1.81021
   A52        1.94970  -0.00002   0.00013   0.00054   0.00067   1.95037
   A53        1.96970  -0.00002  -0.00012   0.00495   0.00482   1.97452
   A54        1.97030   0.00002   0.00006  -0.00965  -0.00959   1.96071
   A55        1.94360   0.00004   0.00007  -0.00199  -0.00192   1.94169
   A56        1.96779   0.00004  -0.00030   0.00019  -0.00011   1.96768
   A57        1.91451  -0.00001   0.00006   0.00267   0.00272   1.91723
   A58        1.88685  -0.00006   0.00008  -0.00295  -0.00288   1.88397
   A59        1.87920  -0.00003   0.00006   0.00003   0.00010   1.87930
   A60        1.86829   0.00001   0.00004   0.00215   0.00218   1.87047
   A61        1.92875  -0.00005   0.00007   0.00076   0.00083   1.92958
   A62        1.96866   0.00014   0.00039  -0.00716  -0.00631   1.96235
   A63        2.03341  -0.00028   0.00044  -0.01757  -0.01697   2.01644
   A64        1.89709   0.00008   0.00003   0.00227   0.00214   1.89923
   A65        1.86543   0.00015  -0.00024   0.00708   0.00586   1.87130
   A66        1.86677  -0.00019  -0.00037   0.01008   0.00972   1.87649
   A67        1.82037   0.00008  -0.00037   0.00871   0.00858   1.82895
   A68        1.94265  -0.00022  -0.00118   0.00980   0.00557   1.94822
   A69        1.91796  -0.00005   0.00039  -0.00397  -0.00247   1.91548
   A70        1.92018   0.00029   0.00036  -0.00043   0.00063   1.92081
   A71        1.91827   0.00014   0.00042  -0.00155  -0.00065   1.91762
   A72        1.90766  -0.00007  -0.00011  -0.00001   0.00124   1.90890
   A73        1.85509  -0.00010   0.00018  -0.00451  -0.00481   1.85027
   A74        2.01592  -0.00005   0.00020  -0.00270  -0.00230   2.01362
   A75        2.13678   0.00009   0.00001  -0.00290  -0.00266   2.13412
   A76        2.12962  -0.00004  -0.00022   0.00600   0.00530   2.13492
   A77        1.98035  -0.00014  -0.00031   0.01581   0.01367   1.99402
   A78        1.97826   0.00006   0.00050   0.00123   0.00174   1.97999
   A79        3.14745   0.00005   0.00057  -0.00042   0.00302   3.15047
   A80        2.99171  -0.00032   0.00056  -0.00778  -0.00391   2.98781
   A81        2.83291   0.00006   0.00026  -0.05912  -0.05990   2.77302
   A82        3.64362  -0.00021  -0.00427  -0.11547  -0.11998   3.52364
    D1        0.86692   0.00004   0.00118   0.01058   0.01174   0.87866
    D2        3.01424   0.00001   0.00173   0.00670   0.00842   3.02265
    D3       -1.20759  -0.00001   0.00157   0.00802   0.00959  -1.19801
    D4        2.92302  -0.00006  -0.00058   0.01512   0.01457   2.93759
    D5       -1.21285  -0.00010  -0.00003   0.01125   0.01125  -1.20160
    D6        0.84851  -0.00011  -0.00018   0.01257   0.01242   0.86093
    D7       -1.23035  -0.00007   0.00006   0.01142   0.01146  -1.21889
    D8        0.91697  -0.00011   0.00060   0.00754   0.00813   0.92510
    D9        2.97833  -0.00013   0.00045   0.00887   0.00930   2.98763
   D10        1.67238   0.00003  -0.00712   0.00765   0.00043   1.67281
   D11       -1.46020   0.00001  -0.00621   0.00432  -0.00191  -1.46211
   D12       -0.42932  -0.00009  -0.00555  -0.00030  -0.00597  -0.43529
   D13        2.72129  -0.00011  -0.00464  -0.00363  -0.00832   2.71297
   D14       -2.50855   0.00004  -0.00619   0.00529  -0.00101  -2.50955
   D15        0.64206   0.00002  -0.00528   0.00196  -0.00335   0.63871
   D16        0.53228   0.00004   0.00815  -0.02109  -0.01309   0.51919
   D17        2.57009  -0.00009   0.00809  -0.02321  -0.01511   2.55498
   D18       -1.61365  -0.00002   0.00762  -0.01996  -0.01233  -1.62597
   D19        2.64930   0.00007   0.00608  -0.01615  -0.01030   2.63899
   D20       -1.59608  -0.00006   0.00602  -0.01828  -0.01232  -1.60840
   D21        0.50337   0.00001   0.00555  -0.01502  -0.00954   0.49383
   D22       -1.57998   0.00006   0.00724  -0.01870  -0.01161  -1.59158
   D23        0.45783  -0.00007   0.00718  -0.02082  -0.01362   0.44421
   D24        2.55728   0.00000   0.00671  -0.01757  -0.01084   2.54644
   D25       -1.13552   0.00003   0.00275  -0.00717  -0.00443  -1.13995
   D26        3.07008   0.00009   0.00270  -0.00702  -0.00432   3.06576
   D27        1.00798   0.00016   0.00247  -0.00658  -0.00410   1.00388
   D28        3.00128  -0.00006   0.00218  -0.00396  -0.00178   2.99950
   D29        0.92369   0.00000   0.00214  -0.00381  -0.00168   0.92202
   D30       -1.13840   0.00008   0.00191  -0.00337  -0.00146  -1.13986
   D31        0.91983   0.00007   0.00210  -0.00451  -0.00241   0.91741
   D32       -1.15776   0.00013   0.00205  -0.00436  -0.00231  -1.16007
   D33        3.06333   0.00021   0.00182  -0.00391  -0.00209   3.06124
   D34        1.00372  -0.00013   0.00239   0.00635   0.00873   1.01245
   D35       -1.11867  -0.00014   0.00205   0.00575   0.00780  -1.11087
   D36        3.08703  -0.00013   0.00191   0.00571   0.00762   3.09465
   D37       -3.10086   0.00017   0.00274   0.00160   0.00435  -3.09651
   D38        1.05994   0.00017   0.00241   0.00101   0.00341   1.06335
   D39       -1.01754   0.00017   0.00226   0.00097   0.00323  -1.01431
   D40       -1.02817  -0.00003   0.00282   0.00348   0.00630  -1.02188
   D41        3.13262  -0.00004   0.00248   0.00288   0.00536   3.13799
   D42        1.05515  -0.00003   0.00234   0.00284   0.00518   1.06032
   D43        0.11442   0.00014   0.00244   0.02097   0.02339   0.13781
   D44       -3.03606   0.00017   0.00154   0.02425   0.02570  -3.01036
   D45       -0.04654  -0.00010  -0.00301   0.00761   0.00456  -0.04198
   D46        3.10386  -0.00013  -0.00211   0.00436   0.00228   3.10613
   D47        0.15784  -0.00007   0.00086  -0.02322  -0.02237   0.13547
   D48        2.79740   0.00014   0.00514   0.09225   0.09761   2.89501
   D49       -1.73697  -0.00006   0.00332   0.05803   0.06139  -1.67558
   D50        3.10449   0.00004   0.00827  -0.01106  -0.00316   3.10133
   D51        1.05929  -0.00002   0.00794   0.00209   0.01016   1.06945
   D52       -0.97545  -0.00004   0.00771   0.01755   0.02536  -0.95009
   D53       -0.38196   0.00000  -0.00371   0.02004   0.01636  -0.36560
   D54        3.06831  -0.00006  -0.00398   0.07916   0.07625  -3.13862
   D55        1.30463   0.00003  -0.00292   0.07256   0.06932   1.37396
   D56       -2.51480  -0.00004  -0.00356   0.01609   0.01300  -2.50180
   D57        0.93547  -0.00010  -0.00383   0.07521   0.07289   1.00837
   D58       -0.82821   0.00000  -0.00277   0.06860   0.06597  -0.76224
   D59        1.72923  -0.00001  -0.00411   0.02086   0.01669   1.74592
   D60       -1.10368  -0.00007  -0.00438   0.07997   0.07659  -1.02710
   D61       -2.86737   0.00002  -0.00332   0.07337   0.06966  -2.79770
   D62        2.88687  -0.00010  -0.00712   0.09627   0.08863   2.97551
   D63        0.56913  -0.00003  -0.00532   0.14805   0.13996   0.70909
   D64       -1.40385  -0.00013  -0.00623   0.11418   0.10772  -1.29613
   D65        3.02236   0.00006   0.00700   0.02924   0.03518   3.05754
   D66        0.89320   0.00006   0.00699   0.02735   0.03397   0.92717
   D67       -1.14355   0.00003   0.00633   0.03543   0.04090  -1.10265
   D68        0.41077  -0.00006   0.00270  -0.08078  -0.07858   0.33219
   D69       -1.71839  -0.00006   0.00270  -0.08266  -0.07979  -1.79819
   D70        2.52804  -0.00009   0.00203  -0.07458  -0.07286   2.45518
   D71       -1.31291   0.00006   0.00453  -0.04269  -0.03864  -1.35155
   D72        2.84111   0.00005   0.00452  -0.04457  -0.03985   2.80126
   D73        0.80436   0.00002   0.00385  -0.03649  -0.03292   0.77144
   D74        3.10508  -0.00007  -0.00150   0.10349   0.10341  -3.07470
   D75       -0.29893  -0.00001  -0.00165   0.03509   0.03391  -0.26502
   D76        1.35906  -0.00008  -0.00192   0.06829   0.06648   1.42554
   D77       -1.07297   0.00001   0.00024  -0.00361  -0.00338  -1.07635
   D78       -3.13286  -0.00001   0.00031  -0.01049  -0.01018   3.14014
   D79        0.90804   0.00001   0.00022  -0.00186  -0.00163   0.90641
   D80        3.09153   0.00001   0.00025  -0.00415  -0.00391   3.08762
   D81        1.03163  -0.00001   0.00032  -0.01103  -0.01071   1.02092
   D82       -1.21065   0.00000   0.00023  -0.00240  -0.00216  -1.21281
   D83        1.00359   0.00001   0.00024  -0.00370  -0.00347   1.00012
   D84       -1.05631  -0.00002   0.00031  -0.01058  -0.01027  -1.06658
   D85        2.98459   0.00000   0.00022  -0.00195  -0.00172   2.98287
   D86       -3.08565   0.00003   0.00004   0.00750   0.00754  -3.07811
   D87        1.07302   0.00004   0.00010   0.01267   0.01276   1.08577
   D88       -1.00717   0.00001   0.00020   0.00802   0.00821  -0.99896
   D89       -1.03681   0.00001   0.00004   0.01183   0.01187  -1.02495
   D90        3.12185   0.00002   0.00010   0.01699   0.01709   3.13894
   D91        1.04166  -0.00001   0.00020   0.01235   0.01254   1.05421
   D92        1.20515  -0.00003   0.00003   0.01095   0.01099   1.21614
   D93       -0.91937  -0.00002   0.00009   0.01612   0.01621  -0.90316
   D94       -2.99956  -0.00004   0.00019   0.01147   0.01167  -2.98789
   D95       -0.75936   0.00006   0.00051  -0.00193  -0.00165  -0.76101
   D96       -2.92646  -0.00005   0.00013   0.00938   0.00976  -2.91670
   D97        1.30779  -0.00003   0.00031   0.00773   0.00800   1.31579
   D98       -2.77411   0.00009   0.00055  -0.00454  -0.00422  -2.77833
   D99        1.34197  -0.00002   0.00016   0.00677   0.00719   1.34916
   D100      -0.70696   0.00000   0.00035   0.00512   0.00543  -0.70154
   D101       1.27754   0.00012   0.00042  -0.00124  -0.00102   1.27652
   D102      -0.88956   0.00002   0.00004   0.01007   0.01038  -0.87918
   D103      -2.93849   0.00003   0.00022   0.00843   0.00862  -2.92987
   D104      -3.08594   0.00007   0.00042  -0.01215  -0.01166  -3.09760
   D105       0.01177  -0.00001   0.00004  -0.00182  -0.00185   0.00993
   D106      -2.70403   0.00024  -0.00382   0.13219   0.12834  -2.57569
   D107      -0.57505   0.00013  -0.00383   0.13268   0.12850  -0.44655
   D108       1.45458   0.00006  -0.00344   0.12635   0.12304   1.57762
   D109      -0.44725   0.00010  -0.00316   0.10948   0.10619  -0.34106
   D110       1.68173  -0.00001  -0.00316   0.10997   0.10635   1.78808
   D111      -2.57181  -0.00008  -0.00278   0.10364   0.10089  -2.47093
   D112       1.49437   0.00018  -0.00384   0.12700   0.12307   1.61744
   D113      -2.65983   0.00007  -0.00385   0.12749   0.12323  -2.53661
   D114      -0.63020   0.00000  -0.00346   0.12116   0.11777  -0.51243
   D115      -0.74474  -0.00002   0.00258  -0.09103  -0.08855  -0.83329
   D116       2.44054   0.00006   0.00294  -0.10107  -0.09815   2.34239
   D117      -2.96379  -0.00013   0.00193  -0.07408  -0.07234  -3.03613
   D118       0.22148  -0.00005   0.00229  -0.08412  -0.08194   0.13955
   D119       1.34590  -0.00002   0.00260  -0.09208  -0.08957   1.25633
   D120      -1.75201   0.00006   0.00296  -0.10211  -0.09917  -1.85118
   D121      -2.97643   0.00012   0.00042   0.01100   0.01101  -2.96542
   D122       0.11845   0.00003   0.00003   0.02176   0.02130   0.13975
         Item               Value     Threshold  Converged?
 Maximum Force            0.000571     0.000450     NO 
 RMS     Force            0.000121     0.000300     YES
 Maximum Displacement     0.572507     0.001800     NO 
 RMS     Displacement     0.147942     0.001200     NO 
 Predicted change in Energy=-1.665001D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 06:35:14 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.791162   -0.257984   -0.757256
      2          6           0        3.648518    0.789627   -0.007280
      3          6           0        4.849301    0.172436    0.700661
      4          1           0        4.566199   -0.498252    1.504521
      5          1           0        5.448315    0.962017    1.139713
      6          1           0        5.488465   -0.364942    0.003315
      7          6           0        4.119081    1.866144   -0.981868
      8          1           0        3.306712    2.377838   -1.488210
      9          1           0        4.771217    1.440653   -1.739730
     10          1           0        4.678811    2.621320   -0.440976
     11          6           0        2.437750   -1.434518    0.129195
     12          8           0        1.377331   -1.477985    0.719153
     13          7           0        1.508163    0.327129   -1.186073
     14          1           0        1.616137    1.314056   -1.358411
     15          1           0        1.217980   -0.079552   -2.063135
     16         29           0        0.054100   -0.023363    0.238499
     17          1           0       -3.906087    1.404515   -1.460968
     18          1           0       -5.268441    1.823801    0.557735
     19          1           0       -5.580830    0.099416    0.711798
     20          6           0       -5.336012    0.888106    0.010848
     21          6           0       -4.045380    0.596497   -0.745967
     22          1           0       -4.330024   -1.552574   -0.852723
     23          6           0       -4.126881   -0.717689   -1.517472
     24          1           0       -3.215271   -0.940258   -2.065579
     25          8           0       -3.586275   -0.912808    1.721655
     26          6           0       -2.788932    0.676176    0.145441
     27          1           0       -6.154224    0.974443   -0.696859
     28          7           0       -1.554739    0.882970   -0.637723
     29          6           0       -2.553004   -0.513371    1.045920
     30          8           0       -1.461977   -1.037308    1.158091
     31          1           0       -3.350087   -1.644930    2.298311
     32          1           0       -4.932521   -0.670028   -2.241966
     33         17           0        0.454937    1.610323    1.980725
     34          1           0        3.002207    1.242265    0.740610
     35          1           0        3.349329   -0.623569   -1.614865
     36          8           0        3.275549   -2.417370    0.276517
     37          1           0        4.072279   -2.320296   -0.245543
     38          1           0       -2.892130    1.519905    0.821864
     39          1           0       -1.678836    0.526620   -1.574443
     40          1           0       -1.383165    1.871504   -0.736686
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547583   0.000000
     3  C    2.558656   1.524462   0.000000
     4  H    2.885155   2.187764   1.084509   0.000000
     5  H    3.485306   2.141164   1.083985   1.744592   0.000000
     6  H    2.804523   2.172221   1.087932   1.766909   1.747522
     7  C    2.515103   1.526480   2.496552   3.460117   2.661844
     8  H    2.783459   2.198272   3.469083   4.337584   3.673825
     9  H    2.787695   2.164641   2.751359   3.785043   2.996456
    10  H    3.457404   2.145855   2.707292   3.678229   2.417436
    11  C    1.514902   2.536022   2.953719   2.701557   3.978446
    12  O    2.380567   3.290601   3.844321   3.427179   4.764808
    13  N    1.473882   2.486881   3.840169   4.155976   4.619217
    14  H    2.052652   2.496228   3.999553   4.492628   4.588043
    15  H    2.052331   3.299928   4.570401   4.910606   5.407295
    16  Cu   2.922000   3.693400   4.821399   4.710347   5.557043
    17  H    6.936300   7.717730   9.102059   9.175744   9.719269
    18  H    8.427350   8.994493  10.252616  10.149309  10.767090
    19  H    8.507415   9.283013  10.430393  10.195480  11.071100
    20  C    8.243450   8.985088  10.233701  10.109739  10.843501
    21  C    6.889744   7.731689   9.021525   8.967857   9.686054
    22  H    7.238534   8.358099   9.468299   9.263422  10.291205
    23  C    6.974854   8.062848   9.288934   9.205990  10.078018
    24  H    6.185018   7.371614   8.598110   8.572762   9.431345
    25  O    6.873536   7.630841   8.566162   8.165895   9.245402
    26  C    5.729307   6.440260   7.674935   7.571283   8.301959
    27  H    9.030086   9.828704  11.120875  11.042752  11.747003
    28  N    4.494765   5.242142   6.580871   6.630449   7.225531
    29  C    5.645952   6.423855   7.442020   7.133975   8.136749
    30  O    4.729174   5.550940   6.442434   6.062136   7.193732
    31  H    6.998217   7.760367   8.548993   8.038194   9.249346
    32  H    7.875876   8.986582  10.249529  10.212314  11.039071
    33  Cl   4.055251   3.850281   4.797554   4.644925   5.105039
    34  H    2.130467   1.087170   2.134921   2.461510   2.494247
    35  H    1.086599   2.161242   2.871446   3.350678   3.808875
    36  O    2.442594   3.241061   3.060015   2.618547   4.109292
    37  H    2.481178   3.147692   2.777189   2.574204   3.819161
    38  H    6.160708   6.633315   7.858761   7.756652   8.365124
    39  H    4.611321   5.559305   6.922292   7.037815   7.638881
    40  H    4.686166   5.198108   6.617888   6.784813   7.142630
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.797059   0.000000
     8  H    3.808875   1.085429   0.000000
     9  H    2.610138   1.086590   1.756802   0.000000
    10  H    3.125810   1.084506   1.743169   1.757634   0.000000
    11  C    3.235228   3.867261   4.231448   4.147838   4.668755
    12  O    4.318878   4.646919   4.843793   5.107153   5.389802
    13  N    4.211461   3.037624   2.744352   3.491989   3.983904
    14  H    4.434890   2.590621   2.001630   3.180560   3.454070
    15  H    4.752757   3.656673   3.275989   3.878286   4.680113
    16  Cu   5.450166   4.645816   4.396223   5.320519   5.370660
    17  H    9.671230   8.052699   7.278225   8.681855   8.730491
    18  H   10.991314   9.513030   8.833238  10.306302  10.029022
    19  H   11.101661  10.003905   9.435022  10.722583  10.627753
    20  C   10.896764   9.557239   8.897367  10.272580  10.173733
    21  C    9.611450   8.265959   7.601142   8.912494   8.961274
    22  H    9.927034   9.115465   8.612301   9.621787   9.937305
    23  C    9.741258   8.657885   8.052419   9.158820   9.478821
    24  H    8.964727   7.927360   7.340257   8.340198   8.811396
    25  O    9.252230   8.625783   8.285219   9.347066   9.245468
    26  C    8.343825   7.099824   6.536157   7.829058   7.739164
    27  H   11.740375  10.315870   9.597138  10.984999  10.960490
    28  N    7.181568   5.768648   5.156710   6.445397   6.474389
    29  C    8.110134   7.368225   7.008365   8.076030   8.020991
    30  O    7.077727   6.645124   6.434790   7.306871   7.324742
    31  H    9.220921   8.881199   8.650629   9.580301   9.495672
    32  H   10.664488   9.484278   8.817176   9.943327  10.317667
    33  Cl   5.757449   4.718936   4.555789   5.700951   4.972711
    34  H    3.050934   2.145592   2.519898   3.053005   2.471626
    35  H    2.694679   2.681767   3.004380   2.509655   3.697951
    36  O    3.030528   4.543520   5.109721   4.602892   5.279426
    37  H    2.427122   4.250958   4.919632   4.106805   4.982534
    38  H    8.628850   7.247787   6.670692   8.080528   7.754162
    39  H    7.392861   5.980076   5.318847   6.516591   6.789123
    40  H    7.264199   5.507709   4.776621   6.250452   6.115327
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214260   0.000000
    13  N    2.386936   2.627820   0.000000
    14  H    3.231514   3.488379   1.007662   0.000000
    15  H    2.851331   3.118034   1.009373   1.611617   0.000000
    16  Cu   2.772201   2.024325   2.065563   2.603607   2.579786
    17  H    7.129726   6.401268   5.527244   5.523917   5.368531
    18  H    8.377689   7.422542   7.155645   7.164416   7.250197
    19  H    8.184743   7.134722   7.342179   7.586663   7.345482
    20  C    8.114183   7.153255   6.970656   7.098498   6.942087
    21  C    6.849957   5.987975   5.577463   5.739578   5.467626
    22  H    6.839655   5.920326   6.142381   6.620432   5.866451
    23  C    6.805861   5.989733   5.740662   6.093894   5.410408
    24  H    6.084240   5.397766   4.968967   5.378152   4.516031
    25  O    6.252759   5.095275   5.995467   6.442889   6.172505
    26  C    5.636799   4.725177   4.512182   4.698201   4.637270
    27  H    8.961444   8.046354   7.705227   7.805863   7.571460
    28  N    4.679624   4.001531   3.160856   3.280195   3.262854
    29  C    5.157182   4.060147   4.709704   5.148013   4.906602
    30  O    4.052687   2.906636   4.022254   4.619143   4.298345
    31  H    6.184529   4.986993   6.295439   6.840365   6.506909
    32  H    7.779959   7.016784   6.602397   6.899434   6.181368
    33  Cl   4.078084   3.461217   3.575540   3.547674   4.448676
    34  H    2.803143   3.168666   2.604180   2.516393   3.576542
    35  H    2.128465   3.172765   2.116030   2.612300   2.244894
    36  O    1.299849   2.163701   3.577024   4.398884   3.895248
    37  H    1.896501   2.983768   3.803702   4.525442   4.058522
    38  H    6.133191   5.217873   4.981677   5.012030   5.270151
    39  H    4.867724   4.314995   3.216767   3.394639   2.999634
    40  H    5.126298   4.578087   3.308598   3.113375   3.511701
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.539835   0.000000
    18  H    5.642992   2.471228   0.000000
    19  H    5.656105   3.037920   1.759212   0.000000
    20  C    5.471371   2.116035   1.085898   1.083190   0.000000
    21  C    4.261353   1.087898   2.168361   2.174804   1.524315
    22  H    4.769674   3.048616   3.777555   2.596404   2.777533
    23  C    4.587606   2.134407   3.474019   2.784111   2.525141
    24  H    4.103444   2.518083   4.328661   3.793496   3.485973
    25  O    4.030285   3.949855   3.416639   2.454111   3.038377
    26  C    2.929308   2.087837   2.763149   2.906563   2.559423
    27  H    6.357185   2.413078   1.755000   1.754641   1.085253
    28  N    2.043909   2.545305   4.013211   4.317937   3.836496
    29  C    2.772909   3.434182   3.615839   3.107230   3.283389
    30  O    2.042602   4.335394   4.799535   4.296076   4.475660
    31  H    4.296602   4.872415   4.329177   3.245917   3.948753
    32  H    5.606895   2.442796   3.764352   3.120428   2.768711
    33  Cl   2.421767   5.559329   5.901485   6.350079   6.159310
    34  H    3.247348   7.252434   8.293084   8.658838   8.377582
    35  H    3.828021   7.535109   9.218230   9.256555   8.964555
    36  O    4.013783   8.318747   9.542870   9.217328   9.227986
    37  H    4.653597   8.888521  10.250261   9.997701   9.943617
    38  H    3.376724   2.500549   2.410180   3.042862   2.651315
    39  H    2.567549   2.396711   4.371970   4.542572   4.002344
    40  H    2.570455   2.666045   4.095505   4.781087   4.141361
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170467   0.000000
    23  C    1.526089   1.086367   0.000000
    24  H    2.189081   1.757449   1.086735   0.000000
    25  O    2.928811   2.754975   3.289722   3.805462   0.000000
    26  C    1.542601   2.887668   2.549166   2.771865   2.375937
    27  H    2.143007   3.120547   2.765291   3.765226   4.000661
    28  N    2.509398   3.698690   3.154677   2.849614   3.594249
    29  C    2.582606   2.800463   3.014933   3.209713   1.297620
    30  O    3.601212   3.540419   3.789791   3.670900   2.201306
    31  H    3.843833   3.301185   4.002922   4.422474   0.961415
    32  H    2.151539   1.752680   1.084536   1.747308   4.193044
    33  Cl   5.358689   6.397516   6.216920   6.028969   4.771238
    34  H    7.231557   8.006963   7.730735   7.162063   7.001064
    35  H    7.544883   7.772797   7.477437   6.587671   7.701859
    36  O    7.982786   7.737428   7.804056   7.056771   7.171943
    37  H    8.640283   8.459124   8.450585   7.637108   8.031460
    38  H    2.154242   3.783108   3.464669   3.807118   2.685061
    39  H    2.508343   3.445683   2.746721   2.180270   4.071185
    40  H    2.951799   4.519043   3.852470   3.609512   4.318510
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481900   0.000000
    28  N    1.476260   4.600775   0.000000
    29  C    1.510479   4.268449   2.404362   0.000000
    30  O    2.392132   5.431866   2.630784   1.215497   0.000000
    31  H    3.215163   4.867786   4.270111   1.866614   2.287852
    32  H    3.479505   2.565970   4.049051   4.061631   4.872368
    33  Cl   3.842341   7.159247   3.379958   3.798901   3.370643
    34  H    5.849100   9.272447   4.774374   5.834025   5.029879
    35  H    6.516614   9.680594   5.222484   6.475296   5.568584
    36  O    6.809195  10.068390   5.921128   6.179743   5.012574
    37  H    7.497195  10.753621   6.486760   6.987649   5.851858
    38  H    1.086313   3.639410   2.079591   2.073504   2.949191
    39  H    2.052482   4.582554   1.009866   2.951620   3.155891
    40  H    2.045272   4.854823   1.008182   3.199037   3.472402
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.905981   0.000000
    33  Cl   5.017544   7.214973   0.000000
    34  H    7.149404   8.689795   2.856910   0.000000
    35  H    7.825491   8.305688   5.127967   3.024912   0.000000
    36  O    6.970177   8.761757   5.204084   3.699058   2.607775
    37  H    7.875204   9.369927   5.787159   3.848298   2.297081
    38  H    3.522187   4.283230   3.543162   5.901432   7.034767
    39  H    4.744148   3.530442   4.285630   5.271033   5.158199
    40  H    5.044333   4.617703   3.291073   4.670100   5.421540
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957470   0.000000
    38  H    7.337562   8.024308   0.000000
    39  H    6.053021   6.553338   2.863737   0.000000
    40  H    6.412850   6.897412   2.197652   1.611822   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.807468    0.104259   -0.987041
      2          6           0       -3.652386   -0.780006   -0.038779
      3          6           0       -4.853071   -0.042445    0.542896
      4          1           0       -4.569714    0.775160    1.196648
      5          1           0       -5.443519   -0.733508    1.133510
      6          1           0       -5.500561    0.343207   -0.241722
      7          6           0       -4.121339   -2.030219   -0.778503
      8          1           0       -3.308528   -2.626899   -1.180334
      9          1           0       -4.781375   -1.766259   -1.600303
     10          1           0       -4.672104   -2.667251   -0.095129
     11          6           0       -2.456950    1.434469   -0.352528
     12          8           0       -1.393126    1.599562    0.209123
     13          7           0       -1.523021   -0.546364   -1.302025
     14          1           0       -1.624926   -1.548514   -1.275692
     15          1           0       -1.241408   -0.318817   -2.244230
     16         29           0       -0.062468    0.086520    0.014331
     17          1           0        3.897041   -1.625058   -1.400904
     18          1           0        5.275273   -1.630288    0.650295
     19          1           0        5.576114    0.092440    0.459170
     20          6           0        5.332554   -0.820346   -0.070736
     21          6           0        4.035030   -0.691174   -0.860218
     22          1           0        4.303377    1.396340   -1.390505
     23          6           0        4.102058    0.445645   -1.876141
     24          1           0        3.185372    0.550484   -2.450325
     25          8           0        3.580756    1.272131    1.265107
     26          6           0        2.784915   -0.600971    0.039056
     27          1           0        6.146833   -1.039668   -0.753833
     28          7           0        1.547277   -0.965282   -0.678491
     29          6           0        2.546116    0.741308    0.689292
     30          8           0        1.452052    1.270675    0.704423
     31          1           0        3.342949    2.102144    1.688007
     32          1           0        4.903377    0.260856   -2.583219
     33         17           0       -0.440295   -1.174089    2.047326
     34          1           0       -2.998041   -1.072580    0.778639
     35          1           0       -3.373742    0.290380   -1.895550
     36          8           0       -3.300903    2.422153   -0.395306
     37          1           0       -4.100227    2.219430   -0.881859
     38          1           0        2.898556   -1.294225    0.867647
     39          1           0        1.662796   -0.799808   -1.667987
     40          1           0        1.382256   -1.954919   -0.579416
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6790245      0.1716158      0.1674079
 Leave Link  202 at Tue Jul 20 06:35:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2167.5010016973 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    365.781 Ang**2
 GePol: Cavity volume                                =    399.340 Ang**3
 Leave Link  301 at Tue Jul 20 06:35:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.36D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   591   591   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 06:35:17 2021, MaxMem=  4294967296 cpu:        39.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 06:35:18 2021, MaxMem=  4294967296 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993522   -0.113608    0.001012    0.002447 Ang= -13.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74841904603    
 Leave Link  401 at Tue Jul 20 06:35:24 2021, MaxMem=  4294967296 cpu:       103.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.40D-14 for    163.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   2749   2727.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.01D-14 for    163.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.42D-11 for   1993   1961.
 E= -2905.03635911227    
 DIIS: error= 4.57D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.03635911227     IErMin= 1 ErrMin= 4.57D-03
 ErrMax= 4.57D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 1.62D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.76D-03 MaxDP=8.97D-01              OVMax= 3.45D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.74D-03    CP:  1.02D+00
 E= -2905.09399476233     Delta-E=       -0.057635650055 Rises=F Damp=F
 DIIS: error= 9.31D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09399476233     IErMin= 2 ErrMin= 9.31D-04
 ErrMax= 9.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 1.62D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03
 Coeff-Com: -0.960D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.951D-01 0.110D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.78D-04 MaxDP=6.84D-02 DE=-5.76D-02 OVMax= 1.09D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.52D-04    CP:  1.02D+00  1.08D+00
 E= -2905.09589412578     Delta-E=       -0.001899363456 Rises=F Damp=F
 DIIS: error= 5.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09589412578     IErMin= 3 ErrMin= 5.32D-04
 ErrMax= 5.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 3.98D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.32D-03
 Coeff-Com: -0.502D-01 0.427D+00 0.623D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.499D-01 0.425D+00 0.625D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=2.75D-02 DE=-1.90D-03 OVMax= 4.59D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.27D-05    CP:  1.02D+00  1.09D+00  1.03D+00
 E= -2905.09616433484     Delta-E=       -0.000270209053 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09616433484     IErMin= 4 ErrMin= 2.84D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-04 BMatP= 1.40D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
 Coeff-Com: -0.253D-02-0.362D-01 0.277D+00 0.762D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.253D-02-0.361D-01 0.276D+00 0.763D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.81D-05 MaxDP=1.51D-02 DE=-2.70D-04 OVMax= 2.93D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.28D-05    CP:  1.03D+00  1.09D+00  1.13D+00  1.04D+00
 E= -2905.09624970091     Delta-E=       -0.000085366072 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09624970091     IErMin= 5 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 2.70D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.290D-02-0.507D-01 0.689D-01 0.327D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.290D-02-0.506D-01 0.687D-01 0.326D+00 0.653D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.27D-05 MaxDP=6.17D-03 DE=-8.54D-05 OVMax= 2.24D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  1.02D+00  1.09D+00  1.15D+00  1.02D+00  8.94D-01
 E= -2905.09627921400     Delta-E=       -0.000029513093 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09627921400     IErMin= 6 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 4.25D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com:  0.833D-03 0.206D-03-0.416D-01-0.105D+00 0.778D-01 0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.831D-03 0.206D-03-0.416D-01-0.105D+00 0.776D-01 0.107D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.15D-03 DE=-2.95D-05 OVMax= 3.42D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.68D-06    CP:  1.02D+00  1.09D+00  1.16D+00  1.03D+00  1.06D+00
                    CP:  1.46D+00
 E= -2905.09631465795     Delta-E=       -0.000035443947 Rises=F Damp=F
 DIIS: error= 1.94D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09631465795     IErMin= 7 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.91D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com: -0.125D-02 0.289D-01-0.535D-01-0.228D+00-0.337D+00 0.443D+00
 Coeff-Com:  0.115D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.125D-02 0.288D-01-0.534D-01-0.228D+00-0.336D+00 0.442D+00
 Coeff:      0.115D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=2.50D-03 DE=-3.54D-05 OVMax= 4.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.52D-06    CP:  1.02D+00  1.09D+00  1.18D+00  1.04D+00  1.25D+00
                    CP:  2.02D+00  2.37D+00
 E= -2905.09635861654     Delta-E=       -0.000043958592 Rises=F Damp=F
 DIIS: error= 1.67D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09635861654     IErMin= 8 ErrMin= 1.67D-04
 ErrMax= 1.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.58D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
 Coeff-Com: -0.177D-02 0.182D-01 0.188D-01-0.149D-01-0.309D+00-0.108D+01
 Coeff-Com:  0.801D+00 0.157D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.177D-02 0.182D-01 0.188D-01-0.149D-01-0.309D+00-0.108D+01
 Coeff:      0.800D+00 0.157D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=4.41D-03 DE=-4.40D-05 OVMax= 9.41D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  1.02D+00  1.09D+00  1.20D+00  1.03D+00  1.50D+00
                    CP:  2.99D+00  3.00D+00  2.53D+00
 E= -2905.09642627508     Delta-E=       -0.000067658541 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09642627508     IErMin= 9 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-06 BMatP= 1.24D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.167D-03-0.202D-01 0.754D-01 0.244D+00 0.151D+00-0.124D+01
 Coeff-Com: -0.752D+00 0.114D+01 0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.167D-03-0.202D-01 0.753D-01 0.244D+00 0.151D+00-0.124D+01
 Coeff:     -0.751D+00 0.114D+01 0.140D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.00D-05 MaxDP=7.56D-03 DE=-6.77D-05 OVMax= 1.27D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  1.02D+00  1.09D+00  1.24D+00  1.01D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2905.09647965930     Delta-E=       -0.000053384215 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09647965930     IErMin=10 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 7.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-03-0.200D-01 0.330D-01 0.138D+00 0.218D+00-0.162D+00
 Coeff-Com: -0.781D+00-0.656D-01 0.716D+00 0.922D+00
 Coeff:      0.941D-03-0.200D-01 0.330D-01 0.138D+00 0.218D+00-0.162D+00
 Coeff:     -0.781D+00-0.656D-01 0.716D+00 0.922D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.42D-05 MaxDP=3.86D-03 DE=-5.34D-05 OVMax= 6.11D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  1.02D+00  1.09D+00  1.26D+00  9.93D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2905.09649019197     Delta-E=       -0.000010532668 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09649019197     IErMin=11 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.206D-02-0.832D-02-0.288D-01-0.200D-01 0.188D+00
 Coeff-Com:  0.210D-01-0.103D+00-0.221D+00 0.369D-01 0.113D+01
 Coeff:     -0.149D-05 0.206D-02-0.832D-02-0.288D-01-0.200D-01 0.188D+00
 Coeff:      0.210D-01-0.103D+00-0.221D+00 0.369D-01 0.113D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.44D-06 MaxDP=9.49D-04 DE=-1.05D-05 OVMax= 1.71D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  1.02D+00  1.09D+00  1.27D+00  9.87D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.32D+00
 E= -2905.09649159389     Delta-E=       -0.000001401929 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09649159389     IErMin=12 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 5.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.436D-02-0.741D-02-0.304D-01-0.510D-01 0.553D-01
 Coeff-Com:  0.125D+00 0.548D-01-0.221D+00-0.191D+00 0.377D+00 0.884D+00
 Coeff:     -0.195D-03 0.436D-02-0.741D-02-0.304D-01-0.510D-01 0.553D-01
 Coeff:      0.125D+00 0.548D-01-0.221D+00-0.191D+00 0.377D+00 0.884D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.76D-06 MaxDP=6.00D-04 DE=-1.40D-06 OVMax= 9.22D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  1.02D+00  1.08D+00  1.27D+00  9.89D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.46D+00  1.21D+00
 E= -2905.09649210356     Delta-E=       -0.000000509667 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09649210356     IErMin=13 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04 0.586D-04 0.741D-03 0.244D-02-0.160D-02-0.299D-01
 Coeff-Com:  0.163D-02 0.334D-01 0.230D-02-0.246D-01-0.102D+00 0.252D+00
 Coeff-Com:  0.865D+00
 Coeff:     -0.191D-04 0.586D-04 0.741D-03 0.244D-02-0.160D-02-0.299D-01
 Coeff:      0.163D-02 0.334D-01 0.230D-02-0.246D-01-0.102D+00 0.252D+00
 Coeff:      0.865D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.39D-04 DE=-5.10D-07 OVMax= 3.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.15D-07    CP:  1.02D+00  1.08D+00  1.27D+00  9.89D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.49D+00  1.28D+00  1.36D+00
 E= -2905.09649233527     Delta-E=       -0.000000231709 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09649233527     IErMin=14 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-04-0.176D-02 0.280D-02 0.112D-01 0.225D-01-0.160D-01
 Coeff-Com: -0.358D-01-0.453D-01 0.987D-01 0.868D-01-0.232D+00-0.576D+00
 Coeff-Com:  0.927D-01 0.159D+01
 Coeff:      0.817D-04-0.176D-02 0.280D-02 0.112D-01 0.225D-01-0.160D-01
 Coeff:     -0.358D-01-0.453D-01 0.987D-01 0.868D-01-0.232D+00-0.576D+00
 Coeff:      0.927D-01 0.159D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=2.01D-04 DE=-2.32D-07 OVMax= 5.17D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.96D-07    CP:  1.02D+00  1.08D+00  1.27D+00  9.90D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.53D+00  1.53D+00  2.15D+00  1.96D+00
 E= -2905.09649273054     Delta-E=       -0.000000395271 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09649273054     IErMin=15 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 1.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D-04-0.625D-03-0.153D-03-0.532D-03 0.981D-02 0.452D-01
 Coeff-Com: -0.120D-01-0.670D-01 0.295D-01 0.730D-01-0.111D-01-0.702D+00
 Coeff-Com: -0.107D+01 0.104D+01 0.166D+01
 Coeff:      0.580D-04-0.625D-03-0.153D-03-0.532D-03 0.981D-02 0.452D-01
 Coeff:     -0.120D-01-0.670D-01 0.295D-01 0.730D-01-0.111D-01-0.702D+00
 Coeff:     -0.107D+01 0.104D+01 0.166D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=3.87D-04 DE=-3.95D-07 OVMax= 9.40D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.02D+00  1.09D+00  1.27D+00  9.90D-01  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.57D+00  1.88D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2905.09649321491     Delta-E=       -0.000000484368 Rises=F Damp=F
 DIIS: error= 6.46D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09649321491     IErMin=16 ErrMin= 6.46D-06
 ErrMax= 6.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 7.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.559D-04 0.167D-02-0.369D-02-0.145D-01-0.187D-01 0.548D-01
 Coeff-Com:  0.343D-01-0.653D-02-0.950D-01-0.416D-01 0.274D+00 0.204D+00
 Coeff-Com: -0.553D+00-0.824D+00 0.604D+00 0.139D+01
 Coeff:     -0.559D-04 0.167D-02-0.369D-02-0.145D-01-0.187D-01 0.548D-01
 Coeff:      0.343D-01-0.653D-02-0.950D-01-0.416D-01 0.274D+00 0.204D+00
 Coeff:     -0.553D+00-0.824D+00 0.604D+00 0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=3.24D-04 DE=-4.84D-07 OVMax= 7.72D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.02D+00  1.09D+00  1.27D+00  9.91D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.62D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00
 E= -2905.09649337552     Delta-E=       -0.000000160611 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09649337552     IErMin=17 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-04 0.589D-03-0.128D-02-0.482D-02-0.632D-02 0.118D-01
 Coeff-Com:  0.176D-01-0.571D-02-0.302D-01-0.253D-01 0.123D+00 0.183D+00
 Coeff-Com: -0.478D-01-0.458D+00-0.515D-01 0.481D+00 0.814D+00
 Coeff:     -0.208D-04 0.589D-03-0.128D-02-0.482D-02-0.632D-02 0.118D-01
 Coeff:      0.176D-01-0.571D-02-0.302D-01-0.253D-01 0.123D+00 0.183D+00
 Coeff:     -0.478D-01-0.458D+00-0.515D-01 0.481D+00 0.814D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.30D-07 MaxDP=6.29D-05 DE=-1.61D-07 OVMax= 1.27D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  1.02D+00  1.09D+00  1.27D+00  9.90D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.63D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.15D+00
 E= -2905.09649338238     Delta-E=       -0.000000006864 Rises=F Damp=F
 DIIS: error= 5.58D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09649338238     IErMin=18 ErrMin= 5.58D-07
 ErrMax= 5.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 5.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-05-0.138D-03 0.365D-03 0.132D-02 0.200D-02-0.963D-02
 Coeff-Com:  0.449D-02-0.602D-02 0.154D-01-0.391D-02-0.312D-01-0.152D-02
 Coeff-Com:  0.121D+00 0.957D-01-0.152D+00-0.253D+00 0.186D+00 0.103D+01
 Coeff:      0.289D-05-0.138D-03 0.365D-03 0.132D-02 0.200D-02-0.963D-02
 Coeff:      0.449D-02-0.602D-02 0.154D-01-0.391D-02-0.312D-01-0.152D-02
 Coeff:      0.121D+00 0.957D-01-0.152D+00-0.253D+00 0.186D+00 0.103D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=8.16D-05 DE=-6.86D-09 OVMax= 3.89D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  1.02D+00  1.09D+00  1.27D+00  9.90D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.63D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.17D+00  1.33D+00
 E= -2905.09649338319     Delta-E=       -0.000000000809 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09649338319     IErMin=19 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-05-0.797D-04 0.226D-03 0.752D-03 0.789D-03-0.247D-02
 Coeff-Com: -0.272D-02 0.215D-02 0.534D-02 0.259D-02-0.245D-01-0.262D-01
 Coeff-Com:  0.176D-01 0.723D-01 0.320D-03-0.916D-01-0.809D-01 0.125D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.199D-05-0.797D-04 0.226D-03 0.752D-03 0.789D-03-0.247D-02
 Coeff:     -0.272D-02 0.215D-02 0.534D-02 0.259D-02-0.245D-01-0.262D-01
 Coeff:      0.176D-01 0.723D-01 0.320D-03-0.916D-01-0.809D-01 0.125D+00
 Coeff:      0.100D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.64D-08 MaxDP=1.07D-05 DE=-8.09D-10 OVMax= 1.08D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.39D-08    CP:  1.02D+00  1.09D+00  1.27D+00  9.90D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.63D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.18D+00  1.39D+00  1.17D+00
 E= -2905.09649338324     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.34D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09649338324     IErMin=20 ErrMin= 2.34D-07
 ErrMax= 2.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-06-0.223D-04 0.549D-04 0.184D-03 0.142D-03 0.101D-03
 Coeff-Com: -0.177D-02 0.134D-02 0.394D-03 0.174D-02-0.454D-02-0.816D-02
 Coeff-Com: -0.705D-02 0.125D-01 0.146D-01-0.154D-02-0.417D-01-0.650D-01
 Coeff-Com:  0.303D+00 0.796D+00
 Coeff:      0.849D-06-0.223D-04 0.549D-04 0.184D-03 0.142D-03 0.101D-03
 Coeff:     -0.177D-02 0.134D-02 0.394D-03 0.174D-02-0.454D-02-0.816D-02
 Coeff:     -0.705D-02 0.125D-01 0.146D-01-0.154D-02-0.417D-01-0.650D-01
 Coeff:      0.303D+00 0.796D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.71D-08 MaxDP=2.61D-06 DE=-4.91D-11 OVMax= 4.49D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09649338354     Delta-E=       -0.000000000298 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09649338354     IErMin=20 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 3.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-04-0.830D-04-0.263D-03-0.235D-03 0.987D-03 0.984D-03
 Coeff-Com: -0.103D-02-0.194D-02-0.780D-03 0.953D-02 0.915D-02-0.854D-02
 Coeff-Com: -0.262D-01 0.150D-02 0.360D-01 0.240D-01-0.613D-01-0.365D+00
 Coeff-Com:  0.134D+00 0.125D+01
 Coeff:      0.232D-04-0.830D-04-0.263D-03-0.235D-03 0.987D-03 0.984D-03
 Coeff:     -0.103D-02-0.194D-02-0.780D-03 0.953D-02 0.915D-02-0.854D-02
 Coeff:     -0.262D-01 0.150D-02 0.360D-01 0.240D-01-0.613D-01-0.365D+00
 Coeff:      0.134D+00 0.125D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=5.20D-06 DE=-2.98D-10 OVMax= 6.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00
 E= -2905.09649338349     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09649338354     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 2.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05 0.539D-05 0.180D-04-0.539D-03 0.718D-03-0.369D-03
 Coeff-Com:  0.625D-03-0.890D-03-0.132D-02 0.143D-02 0.793D-02 0.221D-02
 Coeff-Com: -0.906D-02-0.121D-01 0.155D-01 0.565D-01-0.384D-01-0.502D+00
 Coeff-Com: -0.456D+00 0.194D+01
 Coeff:      0.234D-05 0.539D-05 0.180D-04-0.539D-03 0.718D-03-0.369D-03
 Coeff:      0.625D-03-0.890D-03-0.132D-02 0.143D-02 0.793D-02 0.221D-02
 Coeff:     -0.906D-02-0.121D-01 0.155D-01 0.565D-01-0.384D-01-0.502D+00
 Coeff:     -0.456D+00 0.194D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.65D-08 MaxDP=3.01D-06 DE= 5.18D-11 OVMax= 9.23D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.83D+00
 E= -2905.09649338378     Delta-E=       -0.000000000290 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09649338378     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-12 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-06-0.279D-04-0.232D-03-0.421D-04 0.500D-03 0.591D-03
 Coeff-Com: -0.234D-03-0.514D-02-0.330D-02 0.768D-02 0.132D-01-0.436D-02
 Coeff-Com: -0.234D-01-0.394D-02 0.650D-01 0.209D+00-0.352D+00-0.113D+01
 Coeff-Com:  0.894D+00 0.134D+01
 Coeff:     -0.816D-06-0.279D-04-0.232D-03-0.421D-04 0.500D-03 0.591D-03
 Coeff:     -0.234D-03-0.514D-02-0.330D-02 0.768D-02 0.132D-01-0.436D-02
 Coeff:     -0.234D-01-0.394D-02 0.650D-01 0.209D+00-0.352D+00-0.113D+01
 Coeff:      0.894D+00 0.134D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=3.56D-06 DE=-2.90D-10 OVMax= 1.06D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  2.48D+00  2.01D+00
 E= -2905.09649338367     Delta-E=        0.000000000107 Rises=F Damp=F
 DIIS: error= 7.66D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09649338378     IErMin=20 ErrMin= 7.66D-08
 ErrMax= 7.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 9.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-05 0.403D-03-0.567D-03 0.186D-03-0.327D-03 0.832D-03
 Coeff-Com:  0.547D-03-0.200D-02-0.488D-02 0.201D-02 0.494D-02 0.347D-02
 Coeff-Com: -0.126D-01-0.234D-01 0.571D-01 0.265D+00 0.159D+00-0.115D+01
 Coeff-Com:  0.156D+00 0.155D+01
 Coeff:      0.603D-05 0.403D-03-0.567D-03 0.186D-03-0.327D-03 0.832D-03
 Coeff:      0.547D-03-0.200D-02-0.488D-02 0.201D-02 0.494D-02 0.347D-02
 Coeff:     -0.126D-01-0.234D-01 0.571D-01 0.265D+00 0.159D+00-0.115D+01
 Coeff:      0.156D+00 0.155D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=4.01D-06 DE= 1.07D-10 OVMax= 8.99D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00  2.88D+00  3.00D+00  1.56D+00
 E= -2905.09649338383     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09649338383     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-13 BMatP= 3.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04 0.797D-04-0.154D-03-0.141D-03 0.525D-05 0.137D-02
 Coeff-Com:  0.837D-03-0.214D-02-0.329D-02 0.142D-02 0.607D-02-0.141D-02
 Coeff-Com: -0.205D-01-0.430D-01 0.122D+00 0.303D+00-0.349D+00-0.334D+00
 Coeff-Com:  0.136D+00 0.118D+01
 Coeff:      0.266D-04 0.797D-04-0.154D-03-0.141D-03 0.525D-05 0.137D-02
 Coeff:      0.837D-03-0.214D-02-0.329D-02 0.142D-02 0.607D-02-0.141D-02
 Coeff:     -0.205D-01-0.430D-01 0.122D+00 0.303D+00-0.349D+00-0.334D+00
 Coeff:      0.136D+00 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.66D-09 MaxDP=1.42D-06 DE=-1.57D-10 OVMax= 3.10D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.95D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.69D+00  1.49D+00
 E= -2905.09649338380     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09649338383     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 8.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.143D-03 0.132D-04-0.126D-03 0.327D-03 0.399D-03
 Coeff-Com: -0.271D-03-0.136D-02 0.273D-03 0.184D-02 0.193D-02-0.363D-02
 Coeff-Com: -0.250D-01-0.577D-02 0.722D-01 0.108D+00-0.150D+00-0.269D+00
 Coeff-Com:  0.375D+00 0.895D+00
 Coeff:      0.117D-03-0.143D-03 0.132D-04-0.126D-03 0.327D-03 0.399D-03
 Coeff:     -0.271D-03-0.136D-02 0.273D-03 0.184D-02 0.193D-02-0.363D-02
 Coeff:     -0.250D-01-0.577D-02 0.722D-01 0.108D+00-0.150D+00-0.269D+00
 Coeff:      0.375D+00 0.895D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.39D-09 MaxDP=9.10D-07 DE= 3.46D-11 OVMax= 7.84D-07

 Error on total polarization charges =  0.01647
 SCF Done:  E(UBHandHLYP) =  -2905.09649338     A.U. after   26 cycles
            NFock= 26  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900686950241D+03 PE=-1.120944784096D+04 EE= 3.236163395641D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 06:47:54 2021, MaxMem=  4294967296 cpu:     11949.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.91376952D+02


 **** Warning!!: The largest beta MO coefficient is  0.90340523D+02

 Leave Link  801 at Tue Jul 20 06:47:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 06:47:58 2021, MaxMem=  4294967296 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 06:47:58 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 07:02:24 2021, MaxMem=  4294967296 cpu:     13743.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.46D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D+01 5.75D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.26D-01 9.37D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-03 4.07D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.21D-05 4.95D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-07 3.74D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-09 4.38D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.71D-11 2.75D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.58D-13 2.31D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.84D-15 4.53D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.56D-16 1.23D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 08:28:10 2021, MaxMem=  4294967296 cpu:     81877.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Tue Jul 20 08:28:30 2021, MaxMem=  4294967296 cpu:       313.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 08:28:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 08:38:30 2021, MaxMem=  4294967296 cpu:      9463.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.94297121D-01 4.69776652D-02-5.40540901D+00
 Polarizability= 2.47150763D+02-2.98707836D+00 2.05814423D+02
                 5.10182943D+00 1.83585471D+00 1.99170657D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000252549   -0.000584533   -0.000193745
      2        6           0.000066513   -0.000008884   -0.000031506
      3        6           0.000014596   -0.000144373    0.000052277
      4        1          -0.000060388   -0.000052716   -0.000120729
      5        1          -0.000014510    0.000050923    0.000011167
      6        1           0.000436104    0.000172614    0.000232170
      7        6          -0.000003241    0.000196075    0.000006472
      8        1           0.000016766   -0.000000505   -0.000018105
      9        1           0.000100873    0.000008069   -0.000044622
     10        1           0.000011320   -0.000020415   -0.000030181
     11        6           0.000201942   -0.000045384   -0.000093407
     12        8           0.000098143    0.000306668    0.000298513
     13        7           0.000092356    0.000118835    0.000178218
     14        1          -0.000006001   -0.000301965    0.000057526
     15        1           0.000261534    0.000304001   -0.000141527
     16       29          -0.000178783   -0.000276197    0.000150060
     17        1          -0.000016372   -0.000169942   -0.000095917
     18        1          -0.000054815    0.000104805    0.000042542
     19        1          -0.000020050   -0.000035494    0.000094062
     20        6           0.000053167   -0.000056736    0.000020078
     21        6           0.000212913   -0.000198077   -0.000110240
     22        1          -0.000095060    0.000005916   -0.000007943
     23        6          -0.000123312    0.000155700   -0.000074550
     24        1          -0.000128831    0.000003469   -0.000275737
     25        8           0.000068567    0.000057641   -0.000047002
     26        6          -0.000101129    0.000001398    0.000067950
     27        1           0.000016079   -0.000029123   -0.000010275
     28        7          -0.000047471   -0.000046722   -0.000195877
     29        6           0.000423670   -0.000576460   -0.000041622
     30        8          -0.000525810    0.000265284   -0.000097193
     31        1          -0.000071749    0.000037947    0.000096238
     32        1          -0.000031976   -0.000004707    0.000079144
     33       17          -0.000026501    0.000140917    0.000042844
     34        1           0.000103548    0.000046652   -0.000244818
     35        1          -0.000475115    0.000313404   -0.000139451
     36        8          -0.000057673    0.000176618    0.000365669
     37        1          -0.000043333   -0.000111974   -0.000104038
     38        1           0.000038256    0.000128020   -0.000059091
     39        1           0.000108064   -0.000072052    0.000148229
     40        1           0.000010258    0.000141302    0.000234418
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000584533 RMS     0.000172526
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 08:38:31 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000945896 RMS     0.000163082
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16308D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.83861.
 Iteration  1 RMS(Cart)=  0.12370528 RMS(Int)=  0.00302884
 Iteration  2 RMS(Cart)=  0.00657303 RMS(Int)=  0.00007821
 Iteration  3 RMS(Cart)=  0.00001398 RMS(Int)=  0.00007800
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007800
 ITry= 1 IFail=0 DXMaxC= 4.79D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92451   0.00040   0.00038   0.00000   0.00038   2.92489
    R2        2.86275   0.00009  -0.00103   0.00000  -0.00105   2.86170
    R3        2.78523  -0.00012  -0.00248   0.00000  -0.00248   2.78275
    R4        2.05337  -0.00024  -0.00020   0.00000  -0.00020   2.05318
    R5        2.88082   0.00038  -0.00024   0.00000  -0.00024   2.88058
    R6        2.88463   0.00020   0.00022   0.00000   0.00022   2.88485
    R7        2.05445  -0.00021   0.00053   0.00000   0.00053   2.05498
    R8        2.04943  -0.00004  -0.00015   0.00000  -0.00015   2.04928
    R9        2.04843   0.00002   0.00002   0.00000   0.00002   2.04845
   R10        2.05589   0.00003  -0.00036   0.00000  -0.00036   2.05554
   R11        2.05116  -0.00001   0.00008   0.00000   0.00008   2.05124
   R12        2.05336   0.00009  -0.00015   0.00000  -0.00015   2.05321
   R13        2.04942  -0.00002  -0.00005   0.00000  -0.00005   2.04937
   R14        2.29462   0.00016   0.00040   0.00000   0.00039   2.29500
   R15        2.45636  -0.00008  -0.00054   0.00000  -0.00054   2.45582
   R16        3.82542   0.00002  -0.01333   0.00000  -0.01332   3.81210
   R17        1.90421  -0.00030  -0.00036   0.00000  -0.00036   1.90385
   R18        1.90744  -0.00007   0.00018   0.00000   0.00018   1.90762
   R19        3.90335   0.00034   0.02034   0.00000   0.02035   3.92370
   R20        3.86243   0.00003  -0.01719   0.00000  -0.01707   3.84536
   R21        3.85996   0.00012   0.04892   0.00000   0.04899   3.90895
   R22        4.57648   0.00012  -0.02843   0.00000  -0.02843   4.54805
   R23        2.05583  -0.00006   0.00004   0.00000   0.00004   2.05587
   R24        2.05205   0.00012   0.00025   0.00000   0.00025   2.05230
   R25        2.04693   0.00009   0.00011   0.00000   0.00011   2.04704
   R26        2.88054   0.00009   0.00086   0.00000   0.00086   2.88140
   R27        2.05083  -0.00001  -0.00001   0.00000  -0.00001   2.05082
   R28        2.88389  -0.00003  -0.00067   0.00000  -0.00067   2.88322
   R29        2.91509   0.00034  -0.00209   0.00000  -0.00209   2.91301
   R30        2.05294   0.00000  -0.00057   0.00000  -0.00057   2.05237
   R31        2.05363   0.00003   0.00005   0.00000   0.00005   2.05368
   R32        2.04948  -0.00003   0.00018   0.00000   0.00018   2.04965
   R33        2.45215   0.00000   0.00136   0.00000   0.00136   2.45351
   R34        1.81681   0.00001  -0.00004   0.00000  -0.00004   1.81677
   R35        2.78973   0.00003  -0.00124   0.00000  -0.00123   2.78850
   R36        2.85439   0.00018   0.00108   0.00000   0.00092   2.85531
   R37        2.05283   0.00006   0.00126   0.00000   0.00126   2.05410
   R38        1.90837  -0.00013   0.00022   0.00000   0.00022   1.90859
   R39        1.90519   0.00012   0.00040   0.00000   0.00040   1.90559
   R40        2.29696  -0.00042  -0.00229   0.00000  -0.00242   2.29454
   R41        1.80936   0.00001   0.00039   0.00000   0.00039   1.80974
    A1        1.95132  -0.00009  -0.00002   0.00000  -0.00001   1.95131
    A2        1.93318   0.00006  -0.00469   0.00000  -0.00470   1.92848
    A3        1.90251   0.00001   0.00150   0.00000   0.00150   1.90401
    A4        1.84989  -0.00004   0.00055   0.00000   0.00056   1.85045
    A5        1.89692   0.00022  -0.00098   0.00000  -0.00099   1.89594
    A6        1.92953  -0.00016   0.00372   0.00000   0.00372   1.93326
    A7        1.96856   0.00029   0.00251   0.00000   0.00251   1.97107
    A8        1.91641   0.00013  -0.00015   0.00000  -0.00015   1.91625
    A9        1.86071  -0.00021  -0.00163   0.00000  -0.00163   1.85908
   A10        1.91685  -0.00023   0.00088   0.00000   0.00088   1.91774
   A11        1.89374  -0.00002  -0.00178   0.00000  -0.00179   1.89196
   A12        1.90588   0.00003   0.00002   0.00000   0.00002   1.90591
   A13        1.97031  -0.00017  -0.00056   0.00000  -0.00056   1.96975
   A14        1.90547  -0.00014  -0.00030   0.00000  -0.00030   1.90517
   A15        1.94451   0.00060   0.00054   0.00000   0.00054   1.94505
   A16        1.86973   0.00010   0.00051   0.00000   0.00051   1.87024
   A17        1.89970  -0.00014  -0.00020   0.00000  -0.00020   1.89950
   A18        1.87000  -0.00027   0.00004   0.00000   0.00004   1.87004
   A19        1.98185   0.00003   0.00017   0.00000   0.00017   1.98202
   A20        1.93281   0.00004  -0.00042   0.00000  -0.00042   1.93239
   A21        1.90895  -0.00001   0.00023   0.00000   0.00023   1.90918
   A22        1.88433  -0.00002  -0.00045   0.00000  -0.00045   1.88388
   A23        1.86572   0.00000   0.00053   0.00000   0.00053   1.86625
   A24        1.88681  -0.00004  -0.00004   0.00000  -0.00004   1.88677
   A25        2.11278  -0.00002   0.00052   0.00000   0.00053   2.11331
   A26        2.09809   0.00028  -0.00061   0.00000  -0.00061   2.09748
   A27        2.07230  -0.00026   0.00007   0.00000   0.00007   2.07237
   A28        2.01503   0.00011   0.00404   0.00000   0.00407   2.01910
   A29        1.92336  -0.00006  -0.00078   0.00000  -0.00075   1.92261
   A30        1.92103  -0.00014   0.00344   0.00000   0.00346   1.92448
   A31        1.92279   0.00016  -0.00746   0.00000  -0.00745   1.91534
   A32        1.85127  -0.00005   0.00009   0.00000   0.00004   1.85131
   A33        1.93861   0.00001   0.00491   0.00000   0.00491   1.94352
   A34        1.90554   0.00007   0.00020   0.00000   0.00018   1.90572
   A35        1.39543  -0.00011  -0.00224   0.00000  -0.00224   1.39320
   A36        1.59237   0.00020   0.00551   0.00000   0.00507   1.59744
   A37        1.77801  -0.00004  -0.03311   0.00000  -0.03320   1.74481
   A38        1.75504   0.00006  -0.00030   0.00000  -0.00067   1.75437
   A39        1.83918   0.00000   0.06452   0.00000   0.06451   1.90369
   A40        1.39884  -0.00012  -0.01002   0.00000  -0.01012   1.38871
   A41        1.71081  -0.00008  -0.02040   0.00000  -0.02041   1.69040
   A42        1.70503   0.00005   0.03054   0.00000   0.03060   1.73564
   A43        1.89185  -0.00005  -0.00016   0.00000  -0.00016   1.89168
   A44        1.94143   0.00007   0.00000   0.00000   0.00000   1.94143
   A45        1.88261  -0.00002  -0.00027   0.00000  -0.00027   1.88234
   A46        1.95343   0.00003  -0.00033   0.00000  -0.00033   1.95310
   A47        1.88548   0.00000   0.00012   0.00000   0.00012   1.88560
   A48        1.90689  -0.00004   0.00064   0.00000   0.00064   1.90754
   A49        1.86778   0.00026  -0.00061   0.00000  -0.00061   1.86716
   A50        1.89039  -0.00029  -0.00413   0.00000  -0.00413   1.88626
   A51        1.81021  -0.00004   0.00083   0.00000   0.00082   1.81104
   A52        1.95037  -0.00026  -0.00056   0.00000  -0.00056   1.94981
   A53        1.97452  -0.00063  -0.00404   0.00000  -0.00404   1.97048
   A54        1.96071   0.00095   0.00804   0.00000   0.00804   1.96876
   A55        1.94169   0.00000   0.00161   0.00000   0.00161   1.94329
   A56        1.96768   0.00023   0.00009   0.00000   0.00009   1.96777
   A57        1.91723  -0.00016  -0.00228   0.00000  -0.00228   1.91494
   A58        1.88397   0.00002   0.00241   0.00000   0.00242   1.88639
   A59        1.87930  -0.00002  -0.00008   0.00000  -0.00008   1.87922
   A60        1.87047  -0.00010  -0.00183   0.00000  -0.00183   1.86864
   A61        1.92958   0.00018  -0.00070   0.00000  -0.00070   1.92888
   A62        1.96235   0.00036   0.00530   0.00000   0.00523   1.96757
   A63        2.01644   0.00006   0.01423   0.00000   0.01421   2.03064
   A64        1.89923  -0.00025  -0.00180   0.00000  -0.00178   1.89745
   A65        1.87130  -0.00019  -0.00492   0.00000  -0.00478   1.86651
   A66        1.87649  -0.00010  -0.00815   0.00000  -0.00815   1.86834
   A67        1.82895   0.00008  -0.00720   0.00000  -0.00722   1.82172
   A68        1.94822   0.00011  -0.00467   0.00000  -0.00426   1.94396
   A69        1.91548  -0.00001   0.00207   0.00000   0.00193   1.91741
   A70        1.92081  -0.00013  -0.00053   0.00000  -0.00063   1.92019
   A71        1.91762  -0.00004   0.00054   0.00000   0.00048   1.91810
   A72        1.90890  -0.00002  -0.00104   0.00000  -0.00122   1.90768
   A73        1.85027   0.00009   0.00404   0.00000   0.00410   1.85438
   A74        2.01362  -0.00019   0.00193   0.00000   0.00190   2.01552
   A75        2.13412   0.00009   0.00223   0.00000   0.00220   2.13632
   A76        2.13492   0.00009  -0.00445   0.00000  -0.00438   2.13054
   A77        1.99402   0.00009  -0.01146   0.00000  -0.01122   1.98281
   A78        1.97999   0.00008  -0.00146   0.00000  -0.00146   1.97854
   A79        3.15047  -0.00005  -0.00253   0.00000  -0.00291   3.14756
   A80        2.98781   0.00009   0.00328   0.00000   0.00283   2.99063
   A81        2.77302   0.00014   0.05023   0.00000   0.05038   2.82340
   A82        3.52364   0.00008   0.10062   0.00000   0.10066   3.62430
    D1        0.87866   0.00005  -0.00985   0.00000  -0.00985   0.86881
    D2        3.02265   0.00005  -0.00706   0.00000  -0.00706   3.01559
    D3       -1.19801   0.00004  -0.00804   0.00000  -0.00804  -1.20605
    D4        2.93759  -0.00002  -0.01222   0.00000  -0.01222   2.92537
    D5       -1.20160  -0.00002  -0.00943   0.00000  -0.00943  -1.21103
    D6        0.86093  -0.00003  -0.01041   0.00000  -0.01041   0.85051
    D7       -1.21889  -0.00017  -0.00961   0.00000  -0.00961  -1.22850
    D8        0.92510  -0.00017  -0.00682   0.00000  -0.00682   0.91828
    D9        2.98763  -0.00018  -0.00780   0.00000  -0.00780   2.97983
   D10        1.67281   0.00013  -0.00036   0.00000  -0.00035   1.67246
   D11       -1.46211   0.00007   0.00160   0.00000   0.00160  -1.46050
   D12       -0.43529   0.00014   0.00501   0.00000   0.00503  -0.43026
   D13        2.71297   0.00008   0.00697   0.00000   0.00698   2.71996
   D14       -2.50955   0.00023   0.00085   0.00000   0.00086  -2.50869
   D15        0.63871   0.00017   0.00281   0.00000   0.00282   0.64152
   D16        0.51919  -0.00001   0.01098   0.00000   0.01100   0.53019
   D17        2.55498  -0.00019   0.01267   0.00000   0.01266   2.56764
   D18       -1.62597  -0.00009   0.01034   0.00000   0.01033  -1.61564
   D19        2.63899  -0.00010   0.00864   0.00000   0.00867   2.64767
   D20       -1.60840  -0.00028   0.01033   0.00000   0.01033  -1.59807
   D21        0.49383  -0.00019   0.00800   0.00000   0.00800   0.50183
   D22       -1.59158   0.00005   0.00973   0.00000   0.00976  -1.58182
   D23        0.44421  -0.00013   0.01143   0.00000   0.01142   0.45563
   D24        2.54644  -0.00003   0.00909   0.00000   0.00909   2.55553
   D25       -1.13995   0.00012   0.00371   0.00000   0.00371  -1.13624
   D26        3.06576   0.00021   0.00362   0.00000   0.00362   3.06938
   D27        1.00388   0.00027   0.00344   0.00000   0.00344   1.00732
   D28        2.99950  -0.00008   0.00150   0.00000   0.00150   3.00099
   D29        0.92202   0.00001   0.00141   0.00000   0.00141   0.92342
   D30       -1.13986   0.00007   0.00122   0.00000   0.00122  -1.13864
   D31        0.91741   0.00003   0.00202   0.00000   0.00202   0.91944
   D32       -1.16007   0.00011   0.00193   0.00000   0.00193  -1.15813
   D33        3.06124   0.00017   0.00175   0.00000   0.00175   3.06299
   D34        1.01245  -0.00015  -0.00732   0.00000  -0.00732   1.00513
   D35       -1.11087  -0.00018  -0.00654   0.00000  -0.00654  -1.11741
   D36        3.09465  -0.00015  -0.00639   0.00000  -0.00639   3.08826
   D37       -3.09651   0.00014  -0.00364   0.00000  -0.00364  -3.10015
   D38        1.06335   0.00012  -0.00286   0.00000  -0.00286   1.06049
   D39       -1.01431   0.00015  -0.00271   0.00000  -0.00271  -1.01702
   D40       -1.02188   0.00001  -0.00528   0.00000  -0.00528  -1.02716
   D41        3.13799  -0.00002  -0.00450   0.00000  -0.00450   3.13349
   D42        1.06032   0.00002  -0.00434   0.00000  -0.00434   1.05598
   D43        0.13781   0.00002  -0.01961   0.00000  -0.01961   0.11820
   D44       -3.01036   0.00008  -0.02155   0.00000  -0.02154  -3.03190
   D45       -0.04198  -0.00011  -0.00383   0.00000  -0.00382  -0.04580
   D46        3.10613  -0.00017  -0.00191   0.00000  -0.00191   3.10422
   D47        0.13547  -0.00013   0.01876   0.00000   0.01876   0.15423
   D48        2.89501  -0.00021  -0.08186   0.00000  -0.08190   2.81311
   D49       -1.67558  -0.00012  -0.05148   0.00000  -0.05150  -1.72707
   D50        3.10133  -0.00012   0.00265   0.00000   0.00269   3.10402
   D51        1.06945  -0.00015  -0.00852   0.00000  -0.00854   1.06091
   D52       -0.95009  -0.00019  -0.02126   0.00000  -0.02128  -0.97138
   D53       -0.36560   0.00015  -0.01372   0.00000  -0.01372  -0.37932
   D54       -3.13862   0.00001  -0.06394   0.00000  -0.06410   3.08047
   D55        1.37396   0.00008  -0.05814   0.00000  -0.05810   1.31586
   D56       -2.50180   0.00011  -0.01090   0.00000  -0.01096  -2.51276
   D57        1.00837  -0.00004  -0.06113   0.00000  -0.06134   0.94703
   D58       -0.76224   0.00003  -0.05532   0.00000  -0.05534  -0.81758
   D59        1.74592   0.00012  -0.01400   0.00000  -0.01399   1.73194
   D60       -1.02710  -0.00002  -0.06423   0.00000  -0.06437  -1.09146
   D61       -2.79770   0.00005  -0.05842   0.00000  -0.05837  -2.85607
   D62        2.97551   0.00003  -0.07433   0.00000  -0.07427   2.90123
   D63        0.70909  -0.00008  -0.11737   0.00000  -0.11701   0.59208
   D64       -1.29613  -0.00005  -0.09033   0.00000  -0.09031  -1.38644
   D65        3.05754  -0.00001  -0.02950   0.00000  -0.02936   3.02818
   D66        0.92717  -0.00002  -0.02849   0.00000  -0.02844   0.89873
   D67       -1.10265  -0.00005  -0.03430   0.00000  -0.03418  -1.13684
   D68        0.33219   0.00003   0.06590   0.00000   0.06597   0.39816
   D69       -1.79819   0.00002   0.06691   0.00000   0.06690  -1.73129
   D70        2.45518  -0.00001   0.06110   0.00000   0.06115   2.51633
   D71       -1.35155  -0.00002   0.03240   0.00000   0.03246  -1.31908
   D72        2.80126  -0.00003   0.03342   0.00000   0.03339   2.83465
   D73        0.77144  -0.00006   0.02761   0.00000   0.02764   0.79909
   D74       -3.07470  -0.00013  -0.08672   0.00000  -0.08692   3.12156
   D75       -0.26502  -0.00001  -0.02844   0.00000  -0.02850  -0.29352
   D76        1.42554  -0.00012  -0.05575   0.00000  -0.05577   1.36977
   D77       -1.07635  -0.00002   0.00284   0.00000   0.00284  -1.07351
   D78        3.14014   0.00032   0.00854   0.00000   0.00854  -3.13451
   D79        0.90641  -0.00023   0.00137   0.00000   0.00137   0.90777
   D80        3.08762  -0.00002   0.00328   0.00000   0.00328   3.09090
   D81        1.02092   0.00031   0.00898   0.00000   0.00898   1.02991
   D82       -1.21281  -0.00024   0.00181   0.00000   0.00181  -1.21100
   D83        1.00012  -0.00003   0.00291   0.00000   0.00291   1.00303
   D84       -1.06658   0.00031   0.00861   0.00000   0.00861  -1.05797
   D85        2.98287  -0.00024   0.00144   0.00000   0.00144   2.98431
   D86       -3.07811   0.00016  -0.00632   0.00000  -0.00632  -3.08443
   D87        1.08577  -0.00004  -0.01070   0.00000  -0.01070   1.07508
   D88       -0.99896   0.00004  -0.00689   0.00000  -0.00688  -1.00585
   D89       -1.02495   0.00014  -0.00995   0.00000  -0.00995  -1.03490
   D90        3.13894  -0.00005  -0.01433   0.00000  -0.01433   3.12461
   D91        1.05421   0.00002  -0.01052   0.00000  -0.01052   1.04369
   D92        1.21614  -0.00014  -0.00922   0.00000  -0.00922   1.20692
   D93       -0.90316  -0.00034  -0.01360   0.00000  -0.01360  -0.91676
   D94       -2.98789  -0.00026  -0.00978   0.00000  -0.00979  -2.99768
   D95       -0.76101   0.00001   0.00138   0.00000   0.00141  -0.75960
   D96       -2.91670  -0.00009  -0.00818   0.00000  -0.00821  -2.92492
   D97        1.31579  -0.00005  -0.00671   0.00000  -0.00670   1.30909
   D98       -2.77833   0.00003   0.00354   0.00000   0.00356  -2.77477
   D99        1.34916  -0.00007  -0.00603   0.00000  -0.00606   1.34310
   D100      -0.70154  -0.00004  -0.00455   0.00000  -0.00455  -0.70608
   D101       1.27652   0.00010   0.00086   0.00000   0.00088   1.27740
   D102      -0.87918   0.00000  -0.00870   0.00000  -0.00874  -0.88792
   D103      -2.92987   0.00004  -0.00723   0.00000  -0.00723  -2.93710
   D104      -3.09760   0.00014   0.00978   0.00000   0.00977  -3.08783
   D105       0.00993  -0.00003   0.00155   0.00000   0.00155   0.01148
   D106      -2.57569  -0.00023  -0.10763   0.00000  -0.10763  -2.68332
   D107      -0.44655  -0.00020  -0.10776   0.00000  -0.10771  -0.55427
   D108       1.57762  -0.00012  -0.10318   0.00000  -0.10320   1.47442
   D109      -0.34106  -0.00003  -0.08905   0.00000  -0.08904  -0.43010
   D110       1.78808   0.00000  -0.08919   0.00000  -0.08913   1.69895
   D111      -2.47093   0.00008  -0.08460   0.00000  -0.08462  -2.55554
   D112       1.61744  -0.00007  -0.10321   0.00000  -0.10320   1.51424
   D113      -2.53661  -0.00004  -0.10334   0.00000  -0.10328  -2.63989
   D114      -0.51243   0.00004  -0.09876   0.00000  -0.09877  -0.61120
   D115      -0.83329   0.00022   0.07426   0.00000   0.07427  -0.75902
   D116       2.34239   0.00039   0.08231   0.00000   0.08232   2.42470
   D117      -3.03613  -0.00015   0.06066   0.00000   0.06069  -2.97543
   D118       0.13955   0.00002   0.06871   0.00000   0.06874   0.20829
   D119       1.25633   0.00000   0.07511   0.00000   0.07513   1.33146
   D120      -1.85118   0.00017   0.08317   0.00000   0.08317  -1.76801
   D121      -2.96542   0.00019  -0.00923   0.00000  -0.00918  -2.97460
   D122       0.13975   0.00000  -0.01786   0.00000  -0.01780   0.12195
         Item               Value     Threshold  Converged?
 Maximum Force            0.000946     0.000450     NO 
 RMS     Force            0.000163     0.000300     YES
 Maximum Displacement     0.479388     0.001800     NO 
 RMS     Displacement     0.124152     0.001200     NO 
 Predicted change in Energy=-2.685547D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 08:38:43 2021, MaxMem=  4294967296 cpu:       158.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.818573   -0.304071   -0.725806
      2          6           0        3.627509    0.825412   -0.043511
      3          6           0        4.832921    0.307306    0.732473
      4          1           0        4.554982   -0.310959    1.578931
      5          1           0        5.393926    1.149128    1.121895
      6          1           0        5.505926   -0.257416    0.091118
      7          6           0        4.080826    1.840905   -1.089347
      8          1           0        3.262356    2.280101   -1.651008
      9          1           0        4.765399    1.383187   -1.798122
     10          1           0        4.600010    2.656425   -0.597952
     11          6           0        2.495725   -1.426117    0.238574
     12          8           0        1.429740   -1.466729    0.819049
     13          7           0        1.522713    0.206380   -1.203979
     14          1           0        1.603088    1.179494   -1.452153
     15          1           0        1.246835   -0.275212   -2.047179
     16         29           0        0.073114   -0.084922    0.253742
     17          1           0       -3.865013    1.518522   -1.360760
     18          1           0       -5.156263    1.848331    0.719002
     19          1           0       -5.560947    0.136475    0.746970
     20          6           0       -5.288915    0.963869    0.102890
     21          6           0       -4.034115    0.663531   -0.709633
     22          1           0       -4.441748   -1.450269   -0.991133
     23          6           0       -4.212026   -0.571878   -1.587120
     24          1           0       -3.332639   -0.791592   -2.186662
     25          8           0       -3.615787   -1.099670    1.577583
     26          6           0       -2.759548    0.603427    0.155284
     27          1           0       -6.117500    1.150301   -0.572723
     28          7           0       -1.527257    0.808608   -0.630074
     29          6           0       -2.559389   -0.654492    0.968056
     30          8           0       -1.472611   -1.184635    1.078470
     31          1           0       -3.398309   -1.870679    2.109112
     32          1           0       -5.035758   -0.416347   -2.275376
     33         17           0        0.379203    1.539528    2.002966
     34          1           0        2.951313    1.310529    0.656464
     35          1           0        3.400019   -0.710320   -1.548819
     36          8           0        3.367217   -2.362899    0.466173
     37          1           0        4.165595   -2.273640   -0.055139
     38          1           0       -2.802159    1.398772    0.894974
     39          1           0       -1.650505    0.445165   -1.564306
     40          1           0       -1.357768    1.797408   -0.732084
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547784   0.000000
     3  C    2.560851   1.524337   0.000000
     4  H    2.885649   2.187204   1.084432   0.000000
     5  H    3.486866   2.140840   1.083994   1.744868   0.000000
     6  H    2.809165   2.172347   1.087743   1.766565   1.747402
     7  C    2.515228   1.526596   2.497319   3.460498   2.663152
     8  H    2.780448   2.198523   3.469809   4.337854   3.675824
     9  H    2.790490   2.164385   2.750634   3.784030   2.996052
    10  H    3.457514   2.146106   2.709731   3.680519   2.420769
    11  C    1.514347   2.535723   2.951470   2.698272   3.976395
    12  O    2.380589   3.290609   3.838793   3.417654   4.759117
    13  N    1.472570   2.481945   3.836340   4.148118   4.613541
    14  H    2.050841   2.491571   3.995638   4.485821   4.582260
    15  H    2.053587   3.300555   4.574473   4.908542   5.410189
    16  Cu   2.923198   3.681140   4.799874   4.679141   5.530607
    17  H    6.956675   7.638941   9.027885   9.104125   9.593121
    18  H    8.385602   8.875947  10.107360   9.985504  10.581007
    19  H    8.519360   9.248092  10.395281  10.159939  11.007964
    20  C    8.247774   8.918701  10.162628  10.035247  10.732930
    21  C    6.920682   7.692230   8.990600   8.942020   9.616562
    22  H    7.355027   8.437394   9.595800   9.425731  10.390488
    23  C    7.088222   8.111316   9.378941   9.324825  10.127929
    24  H    6.341071   7.459991   8.741012   8.753586   9.532360
    25  O    6.880375   7.668066   8.606652   8.208747   9.297295
    26  C    5.719730   6.394005   7.620133   7.507677   8.228686
    27  H    9.054945   9.764775  11.060104  10.984843  11.635492
    28  N    4.487032   5.188059   6.523780   6.567097   7.147596
    29  C    5.649286   6.441357   7.458337   7.148807   8.156711
    30  O    4.737622   5.595566   6.488862   6.111109   7.252425
    31  H    7.010038   7.827184   8.625074   8.122109   9.348649
    32  H    8.006515   9.031908  10.342226  10.336782  11.080184
    33  Cl   4.098241   3.905064   4.792507   4.587073   5.106481
    34  H    2.129606   1.087449   2.133701   2.460065   2.491794
    35  H    1.086494   2.162447   2.879768   3.358012   3.816534
    36  O    2.441434   3.239269   3.057646   2.619060   4.107537
    37  H    2.478601   3.145441   2.779737   2.583394   3.822244
    38  H    6.092555   6.523046   7.714412   7.584095   8.203026
    39  H    4.608372   5.505891   6.879608   6.997123   7.572005
    40  H    4.675262   5.125612   6.533755   6.689291   7.031563
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.797742   0.000000
     8  H    3.808884   1.085472   0.000000
     9  H    2.609441   1.086512   1.756484   0.000000
    10  H    3.128254   1.084479   1.743521   1.757526   0.000000
    11  C    3.232479   3.866440   4.230165   4.146292   4.668506
    12  O    4.313655   4.648728   4.847515   5.108642   5.390631
    13  N    4.214068   3.037887   2.743449   3.500413   3.979918
    14  H    4.436050   2.590035   2.001012   3.187694   3.448555
    15  H    4.765762   3.664274   3.278552   3.897769   4.683860
    16  Cu   5.437982   4.644831   4.403711   5.327572   5.360332
    17  H    9.647611   7.957006   7.173816   8.642546   8.575157
    18  H   10.886262   9.412439   8.756513  10.246543   9.877867
    19  H   11.093285   9.961974   9.391278  10.708184  10.554810
    20  C   10.863714   9.485920   8.827959  10.241040  10.057175
    21  C    9.617782   8.208694   7.532461   8.895738   8.861840
    22  H   10.077221   9.136506   8.585122   9.667019   9.938457
    23  C    9.866811   8.651052   8.000266   9.190264   9.436756
    24  H    9.142968   7.943149   7.294942   8.393977   8.794302
    25  O    9.280336   8.660102   8.315979   9.370392   9.291961
    26  C    8.310429   7.061953   6.506709   7.813364   7.677582
    27  H   11.727165  10.234730   9.508988  10.954147  10.822850
    28  N    7.149979   5.720766   5.113511   6.425885   6.399912
    29  C    8.122561   7.385957   7.025955   8.090512   8.041862
    30  O    7.108768   6.685356   6.471040   7.333571   7.378405
    31  H    9.271479   8.941111   8.702410   9.617705   9.581022
    32  H   10.805214   9.466464   8.747534   9.976410  10.252009
    33  Cl   5.759120   4.832726   4.713019   5.806154   5.082072
    34  H    3.050265   2.145916   2.522151   3.053060   2.470466
    35  H    2.707279   2.680180   2.995332   2.511809   3.698527
    36  O    3.024534   4.538817   5.104009   4.595118   5.276909
    37  H    2.425497   4.243378   4.909093   4.095135   4.978846
    38  H    8.509608   7.176942   6.636046   8.032493   7.655236
    39  H    7.378927   5.917925   5.245065   6.488326   6.700183
    40  H    7.211814   5.450490   4.735289   6.229060   6.020883
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214464   0.000000
    13  N    2.385950   2.626896   0.000000
    14  H    3.231805   3.491547   1.007472   0.000000
    15  H    2.847626   3.109410   1.009468   1.611565   0.000000
    16  Cu   2.769129   2.017275   2.076330   2.617183   2.589995
    17  H    7.189419   6.457375   5.547422   5.479363   5.460737
    18  H    8.337010   7.373945   7.141610   7.130925   7.291150
    19  H    8.222537   7.172528   7.347743   7.566203   7.370390
    20  C    8.144388   7.180600   6.977104   7.068547   6.991005
    21  C    6.921310   6.060411   5.597473   5.709257   5.527993
    22  H    7.045658   6.144217   6.193916   6.608195   5.903895
    23  C    7.004056   6.198381   5.799975   6.074625   5.486240
    24  H    6.344621   5.671892   5.053322   5.365267   4.610606
    25  O    6.264989   5.115413   5.987240   6.450624   6.120762
    26  C    5.634171   4.719774   4.510322   4.684902   4.655530
    27  H    9.026837   8.108434   7.724140   7.770569   7.644577
    28  N    4.683260   4.002617   3.161387   3.257673   3.298248
    29  C    5.165435   4.073706   4.703445   5.152391   4.870610
    30  O    4.063426   2.927545   4.014532   4.631747   4.241712
    31  H    6.199692   5.013731   6.285476   6.855665   6.434099
    32  H    8.003924   7.244406   6.674520   6.877403   6.288320
    33  Cl   4.048184   3.397479   3.656419   3.683120   4.522140
    34  H    2.805605   3.170927   2.592545   2.506222   3.567843
    35  H    2.127178   3.171900   2.117435   2.609541   2.252528
    36  O    1.299562   2.163668   3.576702   4.397804   3.895048
    37  H    1.895530   2.983323   3.801994   4.521308   4.059692
    38  H    6.039737   5.111343   4.952971   4.996328   5.277580
    39  H    4.893189   4.338620   3.202525   3.337317   3.024350
    40  H    5.116903   4.564077   3.324339   3.109178   3.578993
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.548240   0.000000
    18  H    5.594669   2.470124   0.000000
    19  H    5.659941   3.037889   1.759262   0.000000
    20  C    5.465718   2.115989   1.086031   1.083246   0.000000
    21  C    4.284577   1.087921   2.168863   2.175016   1.524769
    22  H    4.878305   3.046796   3.783630   2.606024   2.782560
    23  C    4.689170   2.131063   3.473787   2.787351   2.524746
    24  H    4.249013   2.510412   4.328705   3.799061   3.485787
    25  O    4.048489   3.943463   3.435250   2.449820   3.038465
    26  C    2.916761   2.087544   2.758950   2.901029   2.555457
    27  H    6.366516   2.414599   1.754929   1.754761   1.085248
    28  N    2.034874   2.550094   4.008830   4.314935   3.835546
    29  C    2.786525   3.442387   3.615233   3.111890   3.289061
    30  O    2.068529   4.356659   4.785122   4.309259   4.486870
    31  H    4.322280   4.872833   4.342101   3.249784   3.953983
    32  H    5.710240   2.439443   3.756273   3.117051   2.761382
    33  Cl   2.406723   5.415576   5.690809   6.231490   6.005767
    34  H    3.223895   7.111592   8.125634   8.593321   8.266074
    35  H    3.835186   7.601565   9.214102   9.289059   9.001591
    36  O    4.010664   8.408820   9.510420   9.275658   9.280516
    37  H    4.651269   8.976403  10.221888  10.052744   9.994709
    38  H    3.298442   2.496464   2.403097   3.037467   2.645845
    39  H    2.560694   2.469326   4.412789   4.552894   4.035669
    40  H    2.561726   2.599862   4.066548   4.755314   4.104374
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171073   0.000000
    23  C    1.525737   1.086067   0.000000
    24  H    2.188851   1.758769   1.086760   0.000000
    25  O    2.918087   2.720924   3.263343   3.787430   0.000000
    26  C    1.541497   2.891666   2.554800   2.785539   2.378365
    27  H    2.143872   3.121887   2.761474   3.759149   3.993088
    28  N    2.512312   3.705016   3.166964   2.871064   3.588486
    29  C    2.593577   2.831071   3.044168   3.250994   1.298339
    30  O    3.629646   3.628993   3.871076   3.778263   2.202166
    31  H    3.843409   3.298034   4.001393   4.429720   0.961392
    32  H    2.149645   1.752461   1.084629   1.746222   4.162756
    33  Cl   5.253850   6.414443   6.198881   6.063405   4.806898
    34  H    7.147099   8.061881   7.738898   7.210432   7.055801
    35  H    7.606448   7.896319   7.613400   6.763293   7.690743
    36  O    8.082172   7.996035   8.054110   7.375270   7.182849
    37  H    8.734448   8.697148   8.684900   7.934947   8.037033
    38  H    2.152454   3.789813   3.468714   3.817799   2.714803
    39  H    2.541603   3.422314   2.756136   2.178640   4.015011
    40  H    2.906718   4.486139   3.806755   3.566347   4.338925
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479211   0.000000
    28  N    1.475611   4.603301   0.000000
    29  C    1.510967   4.276849   2.399995   0.000000
    30  O    2.388649   5.454664   2.625857   1.214219   0.000000
    31  H    3.216622   4.869554   4.264101   1.866790   2.289365
    32  H    3.482696   2.554130   4.064124   4.087661   4.953237
    33  Cl   3.760581   6.999488   3.331927   3.810522   3.421253
    34  H    5.776254   9.153139   4.686651   5.858859   5.096571
    35  H    6.524582   9.746684   5.237298   6.469337   5.556091
    36  O    6.814176  10.167681   5.934315   6.188311   5.018680
    37  H    7.501960  10.850499   6.499183   6.992423   5.853237
    38  H    1.086982   3.634193   2.073509   2.068857   2.911246
    39  H    2.052319   4.629741   1.009984   2.906574   3.110009
    40  H    2.044016   4.806162   1.008394   3.216548   3.490540
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.901025   0.000000
    33  Cl   5.090223   7.172967   0.000000
    34  H    7.248997   8.681652   2.912260   0.000000
    35  H    7.806674   8.472109   5.177096   3.024639   0.000000
    36  O    6.979532   9.050698   5.149650   3.701791   2.606202
    37  H    7.877754   9.645926   5.754374   3.850601   2.293720
    38  H    3.538196   4.281908   3.371724   5.759090   6.991953
    39  H    4.681020   3.564794   4.247679   5.182412   5.181041
    40  H    5.068635   4.561805   3.250242   4.553383   5.439880
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957676   0.000000
    38  H    7.238455   7.933406   0.000000
    39  H    6.098000   6.595189   2.878147   0.000000
    40  H    6.408546   6.894870   2.211899   1.614573   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.78D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.827093   -0.068990   -0.989278
      2          6           0       -3.628872   -0.852715    0.077756
      3          6           0       -4.836970   -0.082088    0.597598
      4          1           0       -4.562310    0.816042    1.139738
      5          1           0       -5.392704   -0.711874    1.282851
      6          1           0       -5.513691    0.188335   -0.209931
      7          6           0       -4.076623   -2.195154   -0.494841
      8          1           0       -3.255822   -2.812458   -0.846225
      9          1           0       -4.764304   -2.049509   -1.323329
     10          1           0       -4.590642   -2.761158    0.274261
     11          6           0       -2.510490    1.339695   -0.532533
     12          8           0       -1.444466    1.606510   -0.015497
     13          7           0       -1.528439   -0.717330   -1.237502
     14          1           0       -1.603094   -1.711351   -1.091386
     15          1           0       -1.255899   -0.596312   -2.201920
     16         29           0       -0.079856    0.120849   -0.008595
     17          1           0        3.866992   -1.959767   -0.891721
     18          1           0        5.161285   -1.455930    1.150941
     19          1           0        5.555689    0.136686    0.516100
     20          6           0        5.288299   -0.876424    0.241268
     21          6           0        4.031293   -0.919026   -0.620730
     22          1           0        4.426070    0.925283   -1.696011
     23          6           0        4.201320   -0.116130   -1.906934
     24          1           0        3.320317   -0.149069   -2.542382
     25          8           0        3.603570    1.587003    0.811786
     26          6           0        2.756839   -0.537144    0.157824
     27          1           0        6.117637   -1.304329   -0.312679
     28          7           0        1.525394   -1.035647   -0.484412
     29          6           0        2.549548    0.935717    0.423780
     30          8           0        1.459662    1.461657    0.324463
     31          1           0        3.381740    2.502101    1.005848
     32          1           0        5.025613   -0.520417   -2.484440
     33         17           0       -0.375267   -0.705875    2.232291
     34          1           0       -2.949408   -1.027077    0.908702
     35          1           0       -3.411399   -0.014302   -1.903644
     36          8           0       -3.387477    2.287176   -0.680977
     37          1           0       -4.185577    1.999693   -1.125425
     38          1           0        2.804614   -0.985866    1.146711
     39          1           0        1.645969   -1.059544   -1.486888
     40          1           0        1.361797   -1.988305   -0.197123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6793047      0.1712731      0.1666220
 Leave Link  202 at Tue Jul 20 08:38:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.2101584687 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2766
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.58D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       7.41%
 GePol: Cavity surface area                          =    367.324 Ang**2
 GePol: Cavity volume                                =    400.208 Ang**3
 Leave Link  301 at Tue Jul 20 08:38:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.46D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 08:38:44 2021, MaxMem=  4294967296 cpu:        16.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 08:38:44 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999916   -0.012938    0.000209    0.000360 Ang=  -1.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994909    0.100752   -0.000814   -0.002078 Ang=  11.57 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.61D-01
 Max alpha theta=  3.898 degrees.
 Max  beta theta=  6.743 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 20 08:38:47 2021, MaxMem=  4294967296 cpu:        42.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22952268.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for   2762.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.82D-15 for   2296    835.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.07D-14 for   2762.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.04D-09 for   2354   2279.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.11D-14 for    337.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.22D-15 for   2475    303.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    140.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.72D-16 for   2001    903.
 E= -2905.09664299372    
 DIIS: error= 1.69D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09664299372     IErMin= 1 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-05 BMatP= 7.96D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.737 Goal=   None    Shift=    0.000
 Gap=   228.047 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=2.55D-02              OVMax= 1.43D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  1.00D+00
 E= -2905.09666488845     Delta-E=       -0.000021894729 Rises=F Damp=F
 DIIS: error= 2.28D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09666488845     IErMin= 2 ErrMin= 2.28D-05
 ErrMax= 2.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 7.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-01 0.983D+00
 Coeff:      0.173D-01 0.983D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=2.79D-03 DE=-2.19D-05 OVMax= 2.40D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.00D+00  1.08D+00
 E= -2905.09666516528     Delta-E=       -0.000000276831 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09666516528     IErMin= 2 ErrMin= 2.28D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 2.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-01 0.509D+00 0.513D+00
 Coeff:     -0.218D-01 0.509D+00 0.513D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.39D-06 MaxDP=1.75D-03 DE=-2.77D-07 OVMax= 1.10D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.43D-06    CP:  1.00D+00  1.08D+00  7.92D-01
 E= -2905.09666562063     Delta-E=       -0.000000455349 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09666562063     IErMin= 4 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 2.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.859D-02 0.135D+00 0.184D+00 0.690D+00
 Coeff:     -0.859D-02 0.135D+00 0.184D+00 0.690D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.70D-07 MaxDP=1.22D-04 DE=-4.55D-07 OVMax= 2.46D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  1.00D+00  1.08D+00  8.38D-01  1.15D+00
 E= -2905.09666563134     Delta-E=       -0.000000010709 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09666563134     IErMin= 5 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 6.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-03-0.259D-01 0.301D-02 0.363D+00 0.660D+00
 Coeff:     -0.328D-03-0.259D-01 0.301D-02 0.363D+00 0.660D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.52D-07 MaxDP=9.07D-05 DE=-1.07D-08 OVMax= 2.08D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.00D+00  1.08D+00  8.66D-01  1.22D+00  1.09D+00
 E= -2905.09666563578     Delta-E=       -0.000000004438 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09666563578     IErMin= 6 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-03-0.271D-01-0.169D-01 0.108D+00 0.344D+00 0.591D+00
 Coeff:      0.696D-03-0.271D-01-0.169D-01 0.108D+00 0.344D+00 0.591D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=1.95D-05 DE=-4.44D-09 OVMax= 1.64D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.08D+00  8.74D-01  1.25D+00  1.18D+00
                    CP:  1.17D+00
 E= -2905.09666563787     Delta-E=       -0.000000002088 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09666563787     IErMin= 7 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 3.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03 0.260D-02-0.197D-02-0.673D-01-0.110D+00 0.482D-01
 Coeff-Com:  0.113D+01
 Coeff:      0.143D-03 0.260D-02-0.197D-02-0.673D-01-0.110D+00 0.482D-01
 Coeff:      0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=1.95D-05 DE=-2.09D-09 OVMax= 2.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.32D-08    CP:  1.00D+00  1.08D+00  8.76D-01  1.27D+00  1.27D+00
                    CP:  1.41D+00  1.51D+00
 E= -2905.09666564062     Delta-E=       -0.000000002751 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09666564062     IErMin= 8 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-03 0.232D-01 0.124D-01-0.123D+00-0.329D+00-0.449D+00
 Coeff-Com:  0.573D+00 0.129D+01
 Coeff:     -0.474D-03 0.232D-01 0.124D-01-0.123D+00-0.329D+00-0.449D+00
 Coeff:      0.573D+00 0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.96D-05 DE=-2.75D-09 OVMax= 4.70D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.31D-08    CP:  1.00D+00  1.08D+00  8.77D-01  1.27D+00  1.31D+00
                    CP:  1.69D+00  2.04D+00  2.09D+00
 E= -2905.09666564470     Delta-E=       -0.000000004086 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09666564470     IErMin= 9 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-03 0.112D-01 0.106D-01 0.219D-01-0.383D-01-0.376D+00
 Coeff-Com: -0.139D+01 0.750D+00 0.201D+01
 Coeff:     -0.554D-03 0.112D-01 0.106D-01 0.219D-01-0.383D-01-0.376D+00
 Coeff:     -0.139D+01 0.750D+00 0.201D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=6.83D-05 DE=-4.09D-09 OVMax= 1.05D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  1.00D+00  1.08D+00  8.73D-01  1.27D+00  1.40D+00
                    CP:  1.93D+00  2.77D+00  3.00D+00  3.00D+00
 E= -2905.09666565004     Delta-E=       -0.000000005331 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09666565004     IErMin=10 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 7.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04-0.635D-02-0.251D-02 0.584D-01 0.123D+00 0.890D-01
 Coeff-Com: -0.674D+00-0.325D+00 0.610D+00 0.113D+01
 Coeff:      0.297D-04-0.635D-02-0.251D-02 0.584D-01 0.123D+00 0.890D-01
 Coeff:     -0.674D+00-0.325D+00 0.610D+00 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.97D-07 MaxDP=3.92D-05 DE=-5.33D-09 OVMax= 5.09D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.08D+00  8.71D-01  1.27D+00  1.36D+00
                    CP:  1.94D+00  2.98D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2905.09666565083     Delta-E=       -0.000000000799 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09666565083     IErMin=11 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-04-0.413D-02-0.254D-02 0.216D-01 0.534D-01 0.867D-01
 Coeff-Com: -0.110D+00-0.212D+00-0.595D-02 0.446D+00 0.727D+00
 Coeff:      0.856D-04-0.413D-02-0.254D-02 0.216D-01 0.534D-01 0.867D-01
 Coeff:     -0.110D+00-0.212D+00-0.595D-02 0.446D+00 0.727D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=8.92D-06 DE=-7.99D-10 OVMax= 7.05D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.08D+00  8.71D-01  1.27D+00  1.36D+00
                    CP:  1.94D+00  2.94D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.14D+00
 E= -2905.09666565087     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 7.67D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09666565087     IErMin=12 ErrMin= 7.67D-08
 ErrMax= 7.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 2.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-05 0.380D-03 0.221D-04-0.570D-02-0.113D-01 0.604D-03
 Coeff-Com:  0.846D-01 0.205D-01-0.965D-01-0.108D+00 0.123D+00 0.992D+00
 Coeff:      0.838D-05 0.380D-03 0.221D-04-0.570D-02-0.113D-01 0.604D-03
 Coeff:      0.846D-01 0.205D-01-0.965D-01-0.108D+00 0.123D+00 0.992D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=5.01D-06 DE=-3.27D-11 OVMax= 1.92D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.03D-09    CP:  1.00D+00  1.08D+00  8.70D-01  1.27D+00  1.35D+00
                    CP:  1.93D+00  2.92D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.20D+00  1.56D+00
 E= -2905.09666565087     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 8.61D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09666565087     IErMin=12 ErrMin= 7.67D-08
 ErrMax= 8.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.978D-03 0.508D-03-0.642D-02-0.149D-01-0.165D-01
 Coeff-Com:  0.505D-01 0.495D-01-0.308D-01-0.130D+00-0.970D-01 0.387D+00
 Coeff-Com:  0.807D+00
 Coeff:     -0.138D-04 0.978D-03 0.508D-03-0.642D-02-0.149D-01-0.165D-01
 Coeff:      0.505D-01 0.495D-01-0.308D-01-0.130D+00-0.970D-01 0.387D+00
 Coeff:      0.807D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.43D-09 MaxDP=1.41D-06 DE=-7.28D-12 OVMax= 1.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.73D-09    CP:  1.00D+00  1.08D+00  8.70D-01  1.27D+00  1.35D+00
                    CP:  1.94D+00  2.92D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.22D+00  1.71D+00  1.27D+00
 E= -2905.09666565091     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 8.21D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09666565091     IErMin=12 ErrMin= 7.67D-08
 ErrMax= 8.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-05-0.568D-04 0.461D-04 0.235D-02 0.401D-02-0.178D-02
 Coeff-Com: -0.410D-01-0.495D-02 0.510D-01 0.388D-01-0.732D-01-0.504D+00
 Coeff-Com:  0.138D+00 0.139D+01
 Coeff:     -0.699D-05-0.568D-04 0.461D-04 0.235D-02 0.401D-02-0.178D-02
 Coeff:     -0.410D-01-0.495D-02 0.510D-01 0.388D-01-0.732D-01-0.504D+00
 Coeff:      0.138D+00 0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.14D-09 MaxDP=8.71D-07 DE=-3.82D-11 OVMax= 2.12D-06

 Error on total polarization charges =  0.01638
 SCF Done:  E(UBHandHLYP) =  -2905.09666565     A.U. after   14 cycles
            NFock= 14  Conv=0.81D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900690642917D+03 PE=-1.120688404100D+04 EE= 3.234886573959D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 08:45:28 2021, MaxMem=  4294967296 cpu:      6359.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96628462D+02


 **** Warning!!: The largest beta MO coefficient is  0.95908912D+02

 Leave Link  801 at Tue Jul 20 08:45:28 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 08:45:30 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 08:45:30 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 08:59:55 2021, MaxMem=  4294967296 cpu:     13722.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.45D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 5.72D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-01 9.25D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.24D-03 4.59D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-05 5.78D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 3.07D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-09 2.66D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.74D-11 2.48D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-13 2.25D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.57D-15 4.46D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.36D-16 1.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   876 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 10:25:25 2021, MaxMem=  4294967296 cpu:     81825.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Tue Jul 20 10:25:44 2021, MaxMem=  4294967296 cpu:       296.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 10:25:44 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 10:35:38 2021, MaxMem=  4294967296 cpu:      9489.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.69307932D-01-9.61075924D-01-5.35713070D+00
 Polarizability= 2.47191330D+02-1.97245676D+00 2.06468754D+02
                 5.09452153D+00 8.02962176D-01 1.98716676D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000061177   -0.000145186   -0.000053910
      2        6           0.000080641   -0.000034074    0.000049425
      3        6          -0.000048133   -0.000026564    0.000062806
      4        1          -0.000038113   -0.000077401   -0.000070789
      5        1          -0.000001820    0.000026022    0.000000512
      6        1           0.000366644    0.000152450    0.000127958
      7        6           0.000033661    0.000077819    0.000036834
      8        1          -0.000001181   -0.000003410    0.000071047
      9        1           0.000058829   -0.000012063   -0.000002836
     10        1           0.000017195   -0.000002683   -0.000013007
     11        6           0.000317166   -0.000130003   -0.000214711
     12        8          -0.000169640    0.000080534    0.000041705
     13        7          -0.000107755    0.000136561    0.000120208
     14        1          -0.000011613   -0.000241960   -0.000150264
     15        1           0.000215272    0.000052484   -0.000039366
     16       29          -0.000431663   -0.000513201   -0.000176773
     17        1          -0.000054477    0.000032754    0.000052619
     18        1           0.000034415    0.000001240    0.000003249
     19        1          -0.000015895   -0.000013553    0.000014668
     20        6           0.000025693   -0.000021157    0.000002965
     21        6           0.000020759   -0.000061062   -0.000042494
     22        1           0.000008149   -0.000040102    0.000011164
     23        6           0.000016310   -0.000005198   -0.000022763
     24        1          -0.000043445    0.000000918   -0.000023282
     25        8           0.000008404   -0.000010297    0.000131691
     26        6          -0.000055534    0.000261965   -0.000026300
     27        1          -0.000003696   -0.000005052    0.000011356
     28        7           0.000309308    0.000297173    0.000069326
     29        6          -0.000195321   -0.000356494    0.000237458
     30        8           0.000230493   -0.000332254    0.000006088
     31        1          -0.000002635    0.000125701   -0.000076443
     32        1          -0.000011446   -0.000005359    0.000024845
     33       17          -0.000089686    0.000150876    0.000147373
     34        1           0.000168373    0.000164708   -0.000156384
     35        1          -0.000197131    0.000233780   -0.000043622
     36        8          -0.000070565    0.000115183    0.000083176
     37        1          -0.000226039   -0.000099986    0.000007344
     38        1           0.000027185    0.000114180   -0.000113847
     39        1           0.000066028    0.000125726   -0.000038373
     40        1          -0.000167561   -0.000013015   -0.000048653
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000513201 RMS     0.000135655
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 10:35:38 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000545939 RMS     0.000114628
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11463D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00044   0.00047   0.00158   0.00177   0.00210
     Eigenvalues ---    0.00237   0.00292   0.00298   0.00342   0.00468
     Eigenvalues ---    0.00683   0.00871   0.01263   0.01349   0.01586
     Eigenvalues ---    0.01651   0.01998   0.02553   0.02893   0.03357
     Eigenvalues ---    0.03462   0.03604   0.03659   0.03771   0.03829
     Eigenvalues ---    0.04076   0.04198   0.04376   0.04434   0.04545
     Eigenvalues ---    0.04581   0.04718   0.04737   0.04781   0.04786
     Eigenvalues ---    0.04851   0.04895   0.04946   0.04957   0.04981
     Eigenvalues ---    0.05004   0.05100   0.05238   0.05363   0.05548
     Eigenvalues ---    0.05758   0.05907   0.06150   0.06681   0.07588
     Eigenvalues ---    0.07962   0.10034   0.12202   0.12624   0.12691
     Eigenvalues ---    0.12813   0.13009   0.13045   0.13097   0.13565
     Eigenvalues ---    0.14434   0.14503   0.15114   0.15334   0.15629
     Eigenvalues ---    0.15721   0.16099   0.16716   0.17419   0.17538
     Eigenvalues ---    0.18728   0.19213   0.19514   0.20319   0.21214
     Eigenvalues ---    0.22337   0.23806   0.24643   0.27518   0.27572
     Eigenvalues ---    0.30049   0.30551   0.31185   0.31369   0.31724
     Eigenvalues ---    0.31752   0.33499   0.34308   0.34782   0.34912
     Eigenvalues ---    0.35006   0.35058   0.35162   0.35192   0.35331
     Eigenvalues ---    0.35349   0.35440   0.35518   0.35848   0.36121
     Eigenvalues ---    0.36216   0.36229   0.36371   0.37293   0.46853
     Eigenvalues ---    0.46956   0.47528   0.47870   0.49631   0.50210
     Eigenvalues ---    0.54944   0.55715   0.81699   0.82184
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8
 RFO step:  Lambda=-1.31538919D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.72D-04 SmlDif=  1.00D-05
 RMS Error=  0.8934465150D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.67569    0.32431
 Iteration  1 RMS(Cart)=  0.06247885 RMS(Int)=  0.00133578
 Iteration  2 RMS(Cart)=  0.00224254 RMS(Int)=  0.00012393
 Iteration  3 RMS(Cart)=  0.00000299 RMS(Int)=  0.00012391
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012391
 ITry= 1 IFail=0 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92489   0.00055  -0.00012   0.00265   0.00252   2.92741
    R2        2.86170   0.00013   0.00034  -0.00240  -0.00210   2.85960
    R3        2.78275   0.00021   0.00080   0.00063   0.00144   2.78419
    R4        2.05318  -0.00016   0.00006  -0.00030  -0.00023   2.05294
    R5        2.88058   0.00026   0.00008  -0.00050  -0.00043   2.88015
    R6        2.88485   0.00001  -0.00007  -0.00041  -0.00048   2.88437
    R7        2.05498  -0.00013  -0.00017  -0.00045  -0.00063   2.05435
    R8        2.04928   0.00000   0.00005   0.00033   0.00037   2.04965
    R9        2.04845   0.00002  -0.00001   0.00048   0.00047   2.04892
   R10        2.05554   0.00007   0.00012  -0.00186  -0.00174   2.05380
   R11        2.05124  -0.00004  -0.00003   0.00033   0.00031   2.05155
   R12        2.05321   0.00005   0.00005   0.00011   0.00015   2.05336
   R13        2.04937  -0.00001   0.00002   0.00009   0.00011   2.04947
   R14        2.29500   0.00012  -0.00013   0.00078   0.00062   2.29562
   R15        2.45582  -0.00019   0.00018  -0.00089  -0.00071   2.45510
   R16        3.81210  -0.00015   0.00432  -0.00404   0.00029   3.81238
   R17        1.90385  -0.00020   0.00012   0.00003   0.00015   1.90400
   R18        1.90762  -0.00005  -0.00006   0.00011   0.00005   1.90767
   R19        3.92370   0.00037  -0.00660   0.00784   0.00127   3.92497
   R20        3.84536   0.00004   0.00554  -0.00548   0.00028   3.84564
   R21        3.90895   0.00002  -0.01589   0.00649  -0.00928   3.89967
   R22        4.54805   0.00020   0.00922   0.00835   0.01757   4.56561
   R23        2.05587  -0.00001  -0.00001  -0.00003  -0.00005   2.05582
   R24        2.05230   0.00001  -0.00008   0.00021   0.00013   2.05243
   R25        2.04704   0.00002  -0.00003   0.00013   0.00009   2.04713
   R26        2.88140  -0.00003  -0.00028   0.00039   0.00011   2.88151
   R27        2.05082   0.00000   0.00000  -0.00004  -0.00004   2.05078
   R28        2.88322   0.00005   0.00022   0.00001   0.00022   2.88345
   R29        2.91301   0.00000   0.00068   0.00001   0.00068   2.91369
   R30        2.05237   0.00004   0.00018   0.00015   0.00033   2.05270
   R31        2.05368  -0.00002  -0.00002  -0.00011  -0.00012   2.05356
   R32        2.04965  -0.00001  -0.00006   0.00003  -0.00002   2.04963
   R33        2.45351  -0.00002  -0.00044   0.00013  -0.00031   2.45320
   R34        1.81677  -0.00015   0.00001  -0.00019  -0.00017   1.81660
   R35        2.78850   0.00017   0.00040   0.00022   0.00065   2.78915
   R36        2.85531   0.00043  -0.00030   0.00129   0.00071   2.85602
   R37        2.05410   0.00001  -0.00041   0.00009  -0.00032   2.05378
   R38        1.90859  -0.00001  -0.00007   0.00007   0.00000   1.90860
   R39        1.90559  -0.00004  -0.00013   0.00000  -0.00013   1.90546
   R40        2.29454   0.00017   0.00078  -0.00010   0.00045   2.29499
   R41        1.80974  -0.00021  -0.00013   0.00037   0.00025   1.80999
    A1        1.95131   0.00005   0.00000  -0.00031  -0.00031   1.95100
    A2        1.92848   0.00020   0.00152  -0.00908  -0.00755   1.92094
    A3        1.90401  -0.00010  -0.00049   0.00588   0.00538   1.90938
    A4        1.85045  -0.00020  -0.00018   0.00000  -0.00022   1.85023
    A5        1.89594   0.00012   0.00032   0.00333   0.00365   1.89959
    A6        1.93326  -0.00007  -0.00121   0.00014  -0.00105   1.93221
    A7        1.97107   0.00029  -0.00081   0.01487   0.01405   1.98512
    A8        1.91625   0.00003   0.00005  -0.00314  -0.00318   1.91307
    A9        1.85908  -0.00009   0.00053  -0.00790  -0.00735   1.85173
   A10        1.91774  -0.00020  -0.00029   0.00458   0.00425   1.92199
   A11        1.89196  -0.00005   0.00058  -0.00891  -0.00830   1.88366
   A12        1.90591   0.00001  -0.00001  -0.00033  -0.00035   1.90556
   A13        1.96975  -0.00011   0.00018  -0.00114  -0.00096   1.96879
   A14        1.90517  -0.00011   0.00010  -0.00486  -0.00476   1.90041
   A15        1.94505   0.00045  -0.00017   0.00790   0.00773   1.95277
   A16        1.87024   0.00007  -0.00017   0.00121   0.00104   1.87128
   A17        1.89950  -0.00010   0.00006  -0.00266  -0.00259   1.89691
   A18        1.87004  -0.00022  -0.00001  -0.00070  -0.00070   1.86933
   A19        1.98202  -0.00005  -0.00005  -0.00377  -0.00382   1.97819
   A20        1.93239  -0.00001   0.00014  -0.00125  -0.00111   1.93128
   A21        1.90918   0.00003  -0.00008   0.00259   0.00252   1.91170
   A22        1.88388   0.00005   0.00015  -0.00047  -0.00033   1.88354
   A23        1.86625   0.00001  -0.00017   0.00331   0.00314   1.86939
   A24        1.88677  -0.00002   0.00001  -0.00016  -0.00015   1.88662
   A25        2.11331   0.00001  -0.00017  -0.00107  -0.00132   2.11199
   A26        2.09748   0.00032   0.00020  -0.00012   0.00012   2.09759
   A27        2.07237  -0.00033  -0.00002   0.00116   0.00118   2.07354
   A28        2.01910   0.00018  -0.00132  -0.00044  -0.00182   2.01728
   A29        1.92261  -0.00006   0.00024  -0.00087  -0.00060   1.92201
   A30        1.92448  -0.00010  -0.00112   0.00166   0.00058   1.92507
   A31        1.91534   0.00011   0.00241  -0.00558  -0.00318   1.91216
   A32        1.85131  -0.00005  -0.00001  -0.00122  -0.00130   1.85001
   A33        1.94352   0.00004  -0.00159   0.00145  -0.00013   1.94339
   A34        1.90572   0.00005  -0.00006   0.00487   0.00479   1.91051
   A35        1.39320  -0.00011   0.00073   0.00107   0.00178   1.39497
   A36        1.59744  -0.00020  -0.00164   0.00251   0.00013   1.59757
   A37        1.74481   0.00008   0.01077  -0.00113   0.00954   1.75434
   A38        1.75437   0.00014   0.00022   0.00487   0.00448   1.75884
   A39        1.90369   0.00000  -0.02092   0.00799  -0.01295   1.89074
   A40        1.38871   0.00025   0.00328  -0.00011   0.00298   1.39170
   A41        1.69040  -0.00015   0.00662  -0.01586  -0.00926   1.68114
   A42        1.73564  -0.00012  -0.00993  -0.00914  -0.01896   1.71667
   A43        1.89168   0.00001   0.00005  -0.00012  -0.00007   1.89161
   A44        1.94143  -0.00006   0.00000  -0.00019  -0.00019   1.94124
   A45        1.88234   0.00002   0.00009  -0.00013  -0.00004   1.88229
   A46        1.95310   0.00003   0.00011   0.00025   0.00036   1.95345
   A47        1.88560  -0.00001  -0.00004  -0.00004  -0.00007   1.88553
   A48        1.90754   0.00001  -0.00021   0.00022   0.00001   1.90755
   A49        1.86716  -0.00001   0.00020  -0.00036  -0.00016   1.86701
   A50        1.88626   0.00001   0.00134  -0.00094   0.00041   1.88667
   A51        1.81104   0.00004  -0.00027   0.00072   0.00045   1.81149
   A52        1.94981   0.00001   0.00018  -0.00021  -0.00003   1.94978
   A53        1.97048  -0.00011   0.00131  -0.00237  -0.00105   1.96943
   A54        1.96876   0.00007  -0.00261   0.00307   0.00046   1.96922
   A55        1.94329   0.00000  -0.00052   0.00093   0.00041   1.94370
   A56        1.96777   0.00005  -0.00003   0.00000  -0.00003   1.96774
   A57        1.91494  -0.00001   0.00074  -0.00109  -0.00035   1.91459
   A58        1.88639  -0.00002  -0.00078   0.00074  -0.00004   1.88635
   A59        1.87922  -0.00001   0.00003  -0.00069  -0.00067   1.87855
   A60        1.86864  -0.00001   0.00059   0.00007   0.00067   1.86931
   A61        1.92888  -0.00005   0.00023   0.00002   0.00025   1.92913
   A62        1.96757   0.00019  -0.00170   0.00288   0.00111   1.96868
   A63        2.03064  -0.00024  -0.00461   0.00027  -0.00436   2.02628
   A64        1.89745   0.00001   0.00058  -0.00031   0.00030   1.89775
   A65        1.86651   0.00010   0.00155  -0.00009   0.00164   1.86815
   A66        1.86834  -0.00015   0.00264  -0.00344  -0.00080   1.86755
   A67        1.82172   0.00008   0.00234   0.00010   0.00240   1.82412
   A68        1.94396  -0.00018   0.00138  -0.00523  -0.00320   1.94077
   A69        1.91741  -0.00003  -0.00063   0.00227   0.00141   1.91882
   A70        1.92019   0.00023   0.00020   0.00125   0.00129   1.92148
   A71        1.91810   0.00014  -0.00015   0.00315   0.00290   1.92100
   A72        1.90768  -0.00006   0.00040  -0.00190  -0.00180   1.90588
   A73        1.85438  -0.00008  -0.00133   0.00076  -0.00047   1.85391
   A74        2.01552  -0.00006  -0.00062  -0.00059  -0.00120   2.01432
   A75        2.13632   0.00007  -0.00071   0.00058  -0.00014   2.13618
   A76        2.13054  -0.00001   0.00142  -0.00002   0.00141   2.13196
   A77        1.98281  -0.00015   0.00364  -0.00710  -0.00316   1.97965
   A78        1.97854   0.00001   0.00047  -0.00028   0.00020   1.97873
   A79        3.14756   0.00002   0.00094   0.00594   0.00625   3.15382
   A80        2.99063  -0.00031  -0.00092   0.00359   0.00191   2.99254
   A81        2.82340   0.00006  -0.01634   0.01528  -0.00080   2.82260
   A82        3.62430  -0.00018  -0.03265  -0.00044  -0.03302   3.59129
    D1        0.86881   0.00005   0.00319  -0.07996  -0.07676   0.79206
    D2        3.01559   0.00001   0.00229  -0.06588  -0.06359   2.95201
    D3       -1.20605   0.00000   0.00261  -0.07241  -0.06977  -1.27582
    D4        2.92537  -0.00005   0.00396  -0.08604  -0.08209   2.84327
    D5       -1.21103  -0.00008   0.00306  -0.07197  -0.06893  -1.27996
    D6        0.85051  -0.00010   0.00338  -0.07850  -0.07511   0.77540
    D7       -1.22850  -0.00007   0.00312  -0.08783  -0.08473  -1.31323
    D8        0.91828  -0.00010   0.00221  -0.07376  -0.07156   0.84672
    D9        2.97983  -0.00012   0.00253  -0.08028  -0.07775   2.90208
   D10        1.67246   0.00008   0.00011  -0.03308  -0.03296   1.63950
   D11       -1.46050   0.00006  -0.00052  -0.02883  -0.02936  -1.48986
   D12       -0.43026  -0.00006  -0.00163  -0.02185  -0.02347  -0.45373
   D13        2.71996  -0.00008  -0.00227  -0.01760  -0.01986   2.70009
   D14       -2.50869   0.00007  -0.00028  -0.02374  -0.02401  -2.53270
   D15        0.64152   0.00005  -0.00091  -0.01949  -0.02040   0.62112
   D16        0.53019   0.00004  -0.00357   0.01285   0.00931   0.53950
   D17        2.56764  -0.00012  -0.00411   0.01183   0.00771   2.57536
   D18       -1.61564  -0.00006  -0.00335   0.01535   0.01199  -1.60365
   D19        2.64767   0.00009  -0.00281   0.00736   0.00458   2.65225
   D20       -1.59807  -0.00007  -0.00335   0.00634   0.00299  -1.59508
   D21        0.50183  -0.00001  -0.00260   0.00986   0.00727   0.50910
   D22       -1.58182   0.00007  -0.00317   0.01141   0.00826  -1.57357
   D23        0.45563  -0.00009  -0.00370   0.01038   0.00666   0.46229
   D24        2.55553  -0.00002  -0.00295   0.01391   0.01094   2.56647
   D25       -1.13624   0.00004  -0.00120   0.04519   0.04402  -1.09221
   D26        3.06938   0.00010  -0.00117   0.04767   0.04652   3.11590
   D27        1.00732   0.00017  -0.00112   0.04683   0.04575   1.05307
   D28        3.00099  -0.00006  -0.00049   0.03539   0.03488   3.03587
   D29        0.92342   0.00000  -0.00046   0.03787   0.03738   0.96080
   D30       -1.13864   0.00007  -0.00040   0.03702   0.03660  -1.10204
   D31        0.91944   0.00007  -0.00066   0.03847   0.03781   0.95725
   D32       -1.15813   0.00013  -0.00063   0.04095   0.04032  -1.11782
   D33        3.06299   0.00020  -0.00057   0.04011   0.03954   3.10253
   D34        1.00513  -0.00010   0.00237  -0.03752  -0.03513   0.97000
   D35       -1.11741  -0.00012   0.00212  -0.03329  -0.03116  -1.14857
   D36        3.08826  -0.00010   0.00207  -0.03395  -0.03187   3.05639
   D37       -3.10015   0.00015   0.00118  -0.01769  -0.01651  -3.11667
   D38        1.06049   0.00014   0.00093  -0.01346  -0.01254   1.04795
   D39       -1.01702   0.00015   0.00088  -0.01412  -0.01326  -1.03027
   D40       -1.02716  -0.00002   0.00171  -0.02602  -0.02431  -1.05146
   D41        3.13349  -0.00004   0.00146  -0.02179  -0.02034   3.11315
   D42        1.05598  -0.00003   0.00141  -0.02246  -0.02105   1.03493
   D43        0.11820   0.00013   0.00636   0.02044   0.02679   0.14499
   D44       -3.03190   0.00016   0.00699   0.01625   0.02323  -3.00867
   D45       -0.04580  -0.00010   0.00124  -0.02204  -0.02080  -0.06660
   D46        3.10422  -0.00012   0.00062  -0.01788  -0.01726   3.08696
   D47        0.15423  -0.00008  -0.00608  -0.00992  -0.01600   0.13823
   D48        2.81311   0.00009   0.02656  -0.00949   0.01702   2.83013
   D49       -1.72707  -0.00006   0.01670  -0.01839  -0.00172  -1.72879
   D50        3.10402   0.00004  -0.00087   0.01897   0.01818   3.12220
   D51        1.06091  -0.00004   0.00277   0.01256   0.01531   1.07622
   D52       -0.97138  -0.00005   0.00690   0.00853   0.01541  -0.95596
   D53       -0.37932   0.00001   0.00445  -0.00115   0.00330  -0.37602
   D54        3.08047  -0.00006   0.02079  -0.01643   0.00411   3.08457
   D55        1.31586   0.00005   0.01884  -0.00311   0.01577   1.33163
   D56       -2.51276  -0.00003   0.00355   0.00283   0.00633  -2.50643
   D57        0.94703  -0.00009   0.01989  -0.01245   0.00713   0.95416
   D58       -0.81758   0.00002   0.01795   0.00087   0.01880  -0.79878
   D59        1.73194  -0.00001   0.00454   0.00048   0.00505   1.73698
   D60       -1.09146  -0.00008   0.02087  -0.01480   0.00585  -1.08561
   D61       -2.85607   0.00003   0.01893  -0.00147   0.01752  -2.83855
   D62        2.90123  -0.00010   0.02409  -0.04629  -0.02202   2.87922
   D63        0.59208  -0.00006   0.03795  -0.04094  -0.00253   0.58955
   D64       -1.38644  -0.00015   0.02929  -0.04316  -0.01383  -1.40028
   D65        3.02818   0.00007   0.00952   0.02363   0.03338   3.06156
   D66        0.89873   0.00004   0.00922   0.02158   0.03088   0.92961
   D67       -1.13684   0.00002   0.01109   0.01859   0.02986  -1.10698
   D68        0.39816  -0.00001  -0.02140   0.02232   0.00105   0.39921
   D69       -1.73129  -0.00004  -0.02169   0.02028  -0.00145  -1.73274
   D70        2.51633  -0.00006  -0.01983   0.01729  -0.00247   2.51386
   D71       -1.31908   0.00006  -0.01053   0.02900   0.01857  -1.30051
   D72        2.83465   0.00003  -0.01083   0.02695   0.01607   2.85073
   D73        0.79909   0.00002  -0.00897   0.02396   0.01505   0.81414
   D74        3.12156  -0.00008   0.02819  -0.04077  -0.01286   3.10870
   D75       -0.29352  -0.00002   0.00924  -0.02477  -0.01561  -0.30913
   D76        1.36977  -0.00012   0.01809  -0.03954  -0.02148   1.34829
   D77       -1.07351   0.00001  -0.00092   0.00320   0.00228  -1.07123
   D78       -3.13451   0.00000  -0.00277   0.00467   0.00190  -3.13260
   D79        0.90777  -0.00001  -0.00044   0.00263   0.00218   0.90996
   D80        3.09090   0.00001  -0.00106   0.00332   0.00225   3.09315
   D81        1.02991   0.00001  -0.00291   0.00479   0.00187   1.03178
   D82       -1.21100   0.00000  -0.00059   0.00274   0.00216  -1.20884
   D83        1.00303   0.00000  -0.00094   0.00306   0.00212   1.00514
   D84       -1.05797   0.00000  -0.00279   0.00453   0.00174  -1.05623
   D85        2.98431  -0.00002  -0.00047   0.00249   0.00202   2.98633
   D86       -3.08443   0.00002   0.00205  -0.00544  -0.00339  -3.08782
   D87        1.07508   0.00001   0.00347  -0.00708  -0.00361   1.07146
   D88       -1.00585   0.00001   0.00223  -0.00643  -0.00420  -1.01004
   D89       -1.03490   0.00002   0.00323  -0.00658  -0.00335  -1.03825
   D90        3.12461   0.00001   0.00465  -0.00822  -0.00357   3.12103
   D91        1.04369   0.00001   0.00341  -0.00757  -0.00416   1.03953
   D92        1.20692  -0.00006   0.00299  -0.00742  -0.00444   1.20248
   D93       -0.91676  -0.00007   0.00441  -0.00907  -0.00466  -0.92142
   D94       -2.99768  -0.00008   0.00317  -0.00841  -0.00524  -3.00292
   D95       -0.75960   0.00002  -0.00046   0.00496   0.00454  -0.75505
   D96       -2.92492  -0.00008   0.00266   0.00232   0.00495  -2.91997
   D97        1.30909  -0.00004   0.00217   0.00225   0.00443   1.31352
   D98       -2.77477   0.00007  -0.00116   0.00609   0.00497  -2.76980
   D99        1.34310  -0.00004   0.00196   0.00345   0.00537   1.34847
   D100      -0.70608   0.00000   0.00147   0.00337   0.00485  -0.70123
   D101       1.27740   0.00008  -0.00029   0.00577   0.00552   1.28292
   D102      -0.88792  -0.00002   0.00283   0.00313   0.00592  -0.88200
   D103      -2.93710   0.00002   0.00234   0.00305   0.00540  -2.93170
   D104      -3.08783   0.00007  -0.00317   0.00190  -0.00129  -3.08911
   D105       0.01148  -0.00003  -0.00050   0.00124   0.00075   0.01223
   D106      -2.68332   0.00015   0.03490  -0.02032   0.01458  -2.66874
   D107      -0.55427   0.00008   0.03493  -0.01879   0.01621  -0.53806
   D108       1.47442   0.00002   0.03347  -0.01718   0.01626   1.49068
   D109      -0.43010   0.00005   0.02888  -0.01793   0.01097  -0.41913
   D110       1.69895  -0.00001   0.02891  -0.01640   0.01260   1.71156
   D111      -2.55554  -0.00007   0.02744  -0.01479   0.01265  -2.54289
   D112       1.51424   0.00013   0.03347  -0.01939   0.01409   1.52833
   D113      -2.63989   0.00006   0.03350  -0.01786   0.01572  -2.62417
   D114      -0.61120   0.00000   0.03203  -0.01625   0.01576  -0.59544
   D115      -0.75902   0.00004  -0.02409   0.00026  -0.02381  -0.78282
   D116       2.42470   0.00013  -0.02670   0.00090  -0.02580   2.39891
   D117      -2.97543  -0.00012  -0.01968  -0.00374  -0.02339  -2.99883
   D118       0.20829  -0.00003  -0.02229  -0.00311  -0.02539   0.18290
   D119       1.33146  -0.00004  -0.02436   0.00011  -0.02424   1.30722
   D120      -1.76801   0.00006  -0.02697   0.00074  -0.02623  -1.79424
   D121      -2.97460   0.00013   0.00298   0.02252   0.02557  -2.94903
   D122       0.12195   0.00003   0.00577   0.02181   0.02768   0.14963
         Item               Value     Threshold  Converged?
 Maximum Force            0.000546     0.000450     NO 
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.294525     0.001800     NO 
 RMS     Displacement     0.062893     0.001200     NO 
 Predicted change in Energy=-7.690309D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 10:35:39 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.825678   -0.288974   -0.770759
      2          6           0        3.613481    0.831646   -0.047332
      3          6           0        4.751559    0.316212    0.825608
      4          1           0        4.406023   -0.313999    1.637925
      5          1           0        5.263057    1.162142    1.270981
      6          1           0        5.488524   -0.234465    0.246974
      7          6           0        4.148283    1.826567   -1.073898
      8          1           0        3.374769    2.246471   -1.709474
      9          1           0        4.888383    1.355336   -1.714898
     10          1           0        4.624967    2.655168   -0.561640
     11          6           0        2.499183   -1.436594    0.159967
     12          8           0        1.437302   -1.482619    0.748189
     13          7           0        1.531159    0.229442   -1.246329
     14          1           0        1.611415    1.208158   -1.471795
     15          1           0        1.262360   -0.232252   -2.102873
     16         29           0        0.077603   -0.096289    0.201088
     17          1           0       -3.881659    1.488659   -1.374420
     18          1           0       -5.135929    1.867195    0.718364
     19          1           0       -5.538222    0.156253    0.795921
     20          6           0       -5.278890    0.967687    0.126707
     21          6           0       -4.038802    0.648633   -0.701235
     22          1           0       -4.447581   -1.472186   -0.926781
     23          6           0       -4.232170   -0.606691   -1.546814
     24          1           0       -3.365057   -0.838191   -2.159535
     25          8           0       -3.578128   -1.054458    1.627212
     26          6           0       -2.749441    0.608241    0.143303
     27          1           0       -6.119976    1.136896   -0.537871
     28          7           0       -1.529914    0.801893   -0.665211
     29          6           0       -2.537236   -0.636660    0.973568
     30          8           0       -1.455088   -1.181656    1.056280
     31          1           0       -3.353801   -1.818616    2.165579
     32          1           0       -5.070911   -0.468141   -2.220394
     33         17           0        0.377448    1.533380    1.959329
     34          1           0        2.897908    1.334545    0.598324
     35          1           0        3.416173   -0.667303   -1.600448
     36          8           0        3.363407   -2.387260    0.352925
     37          1           0        4.151707   -2.298874   -0.183883
     38          1           0       -2.781718    1.417078    0.868497
     39          1           0       -1.669320    0.435180   -1.595887
     40          1           0       -1.357819    1.789402   -0.774423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549119   0.000000
     3  C    2.573646   1.524112   0.000000
     4  H    2.880950   2.186485   1.084629   0.000000
     5  H    3.495033   2.137353   1.084243   1.745895   0.000000
     6  H    2.851227   2.176923   1.086822   1.764336   1.746407
     7  C    2.513303   1.526342   2.500647   3.464454   2.680044
     8  H    2.758835   2.195776   3.471036   4.338730   3.691140
     9  H    2.801768   2.163423   2.748212   3.776344   3.015489
    10  H    3.456753   2.147754   2.722351   3.701618   2.448425
    11  C    1.513235   2.535655   2.930632   2.660943   3.953072
    12  O    2.378987   3.274818   3.771749   3.312191   4.680222
    13  N    1.473331   2.477157   3.830330   4.108417   4.597156
    14  H    2.051169   2.485785   3.991758   4.449400   4.567212
    15  H    2.054680   3.299227   4.588172   4.887010   5.415976
    16  Cu   2.921221   3.664043   4.733503   4.565864   5.442173
    17  H    6.965110   7.640023   8.985945   9.000526   9.525260
    18  H    8.381751   8.843689  10.008970   9.831177  10.437500
    19  H    8.521006   9.215254  10.291067   9.990901  10.858412
    20  C    8.250374   8.895115  10.075852   9.885547  10.605651
    21  C    6.928566   7.682351   8.928169   8.815520   9.522494
    22  H    7.370524   8.429816   9.533804   9.290070  10.298850
    23  C    7.107491   8.116126   9.337426   9.211222  10.061216
    24  H    6.368323   7.479956   8.724860   8.665169   9.498111
    25  O    6.880768   7.621071   8.479681   8.018420   9.121774
    26  C    5.720355   6.369697   7.537628   7.367842   8.110400
    27  H    9.061571   9.750589  10.987396  10.846005  11.525885
    28  N    4.491361   5.180461   6.474206   6.464132   7.072699
    29  C    5.650169   6.405426   7.352306   6.982430   8.010538
    30  O    4.739189   5.564327   6.388997   5.953466   7.118494
    31  H    7.010553   7.775853   8.488220   7.921942   9.161631
    32  H    8.030546   9.046011  10.313790  10.233409  11.028981
    33  Cl   4.094898   3.871825   4.679708   4.443594   4.947809
    34  H    2.124952   1.087118   2.127130   2.464322   2.464979
    35  H    1.086370   2.167475   2.938760   3.404657   3.873365
    36  O    2.440209   3.253321   3.075574   2.652674   4.129134
    37  H    2.478401   3.179385   2.866631   2.706176   3.915401
    38  H    6.086104   6.486913   7.613409   7.433186   8.058870
    39  H    4.627121   5.519347   6.863343   6.923048   7.536926
    40  H    4.671329   5.114664   6.484974   6.592845   6.957955
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.790842   0.000000
     8  H    3.801407   1.085634   0.000000
     9  H    2.595491   1.086594   1.756468   0.000000
    10  H    3.122430   1.084535   1.745724   1.757543   0.000000
    11  C    3.223173   3.858779   4.222136   4.125320   4.667139
    12  O    4.268666   4.649745   4.868264   5.102033   5.384992
    13  N    4.255103   3.070811   2.771607   3.571854   3.990563
    14  H    4.479654   2.641297   2.060098   3.289267   3.464638
    15  H    4.835519   3.691352   3.280412   3.977310   4.692517
    16  Cu   5.412879   4.679039   4.473262   5.377901   5.369431
    17  H    9.664285   8.042665   7.303580   8.777661   8.624618
    18  H   10.840581   9.455710   8.858342  10.328097   9.875951
    19  H   11.047313  10.005726   9.491439  10.791482  10.553575
    20  C   10.834982   9.542051   8.938270  10.339981  10.070144
    21  C    9.615035   8.279781   7.650533   9.012300   8.894186
    22  H   10.081460   9.208273   8.696561   9.786532   9.973941
    23  C    9.891821   8.739359   8.126039   9.330717   9.489951
    24  H    9.194654   8.045484   7.425830   8.551522   8.865512
    25  O    9.207694   8.677196   8.388825   9.415870   9.265158
    26  C    8.281605   7.109466   6.604736   7.896038   7.685620
    27  H   11.715540  10.305344   9.630887  11.073259  10.851705
    28  N    7.152943   5.784368   5.218545   6.527073   6.428679
    29  C    8.068614   7.413216   7.103729   8.144674   8.030576
    30  O    7.054495   6.707074   6.536740   7.372610   7.369257
    31  H    9.185712   8.947785   8.764396   9.647055   9.545324
    32  H   10.846390   9.569414   8.885925  10.137461  10.320686
    33  Cl   5.672789   4.848260   4.790882   5.820668   5.065087
    34  H    3.049022   2.145193   2.526844   3.051789   2.464203
    35  H    2.809796   2.651910   2.916108   2.504310   3.684986
    36  O    3.026859   4.517543   5.071990   4.539655   5.277693
    37  H    2.496898   4.220356   4.857080   4.029881   4.990912
    38  H    8.456405   7.208710   6.725783   8.093712   7.644418
    39  H    7.421542   6.004410   5.360644   6.623014   6.753966
    40  H    7.211914   5.514366   4.845681   6.331504   6.048847
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214790   0.000000
    13  N    2.385459   2.630221   0.000000
    14  H    3.231949   3.492696   1.007552   0.000000
    15  H    2.846158   3.118104   1.009496   1.610863   0.000000
    16  Cu   2.768060   2.017427   2.077003   2.617766   2.594295
    17  H    7.185165   6.451767   5.558834   5.501093   5.472943
    18  H    8.337971   7.377636   7.140891   7.124450   7.301038
    19  H    8.218362   7.165620   7.358824   7.574058   7.402828
    20  C    8.141259   7.176174   6.986201   7.077383   7.014188
    21  C    6.916291   6.052336   5.612247   5.729902   5.553635
    22  H    7.031345   6.118617   6.224386   6.647760   5.960206
    23  C    6.993780   6.178770   5.831413   6.119379   5.535275
    24  H    6.334626   5.650910   5.093792   5.424556   4.667265
    25  O    6.263589   5.109847   6.000871   6.454040   6.166026
    26  C    5.632911   4.718729   4.516426   4.688871   4.674001
    27  H    9.022180   8.101126   7.737264   7.787920   7.669595
    28  N    4.682453   4.002632   3.167897   3.268575   3.306528
    29  C    5.164045   4.069815   4.714861   5.156982   4.905605
    30  O    4.062589   2.924281   4.026274   4.637437   4.273891
    31  H    6.198859   5.007650   6.300675   6.858953   6.484225
    32  H    7.994395   7.224852   6.709900   6.929925   6.338752
    33  Cl   4.069423   3.418538   3.647951   3.660746   4.516859
    34  H    2.833787   3.176829   2.547940   2.440580   3.525100
    35  H    2.128788   3.177540   2.117269   2.605965   2.254020
    36  O    1.299185   2.164368   3.572377   4.396147   3.884508
    37  H    1.895414   2.983794   3.793211   4.517862   4.037545
    38  H    6.044284   5.120824   4.948118   4.981991   5.282413
    39  H    4.895199   4.338634   3.226079   3.372850   3.049139
    40  H    5.114353   4.564775   3.316981   3.104920   3.566119
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.546431   0.000000
    18  H    5.594977   2.469054   0.000000
    19  H    5.652884   3.038073   1.759312   0.000000
    20  C    5.461648   2.115904   1.086099   1.083294   0.000000
    21  C    4.279472   1.087895   2.168835   2.175356   1.524829
    22  H    4.862352   3.047499   3.785734   2.609408   2.784581
    23  C    4.678655   2.131448   3.473891   2.788595   2.524868
    24  H    4.239677   2.509485   4.328672   3.800827   3.485808
    25  O    4.039343   3.945804   3.433483   2.449251   3.038614
    26  C    2.914083   2.088189   2.758801   2.899569   2.554914
    27  H    6.362137   2.415288   1.754939   1.754736   1.085228
    28  N    2.035023   2.550554   4.006556   4.314891   3.835289
    29  C    2.779588   3.440566   3.617682   3.109048   3.287517
    30  O    2.063618   4.350532   4.791479   4.304622   4.483887
    31  H    4.312792   4.873222   4.342305   3.247732   3.953031
    32  H    5.701670   2.441118   3.754240   3.115510   2.759301
    33  Cl   2.416018   5.408870   5.661162   6.184266   5.972661
    34  H    3.187350   7.062435   8.052370   8.520311   8.198599
    35  H    3.836357   7.612989   9.216236   9.306020   9.014454
    36  O    4.008505   8.396276   9.511711   9.268479   9.273411
    37  H    4.647355   8.960901  10.219118  10.044022   9.985142
    38  H    3.303245   2.499134   2.401553   3.032039   2.643497
    39  H    2.561897   2.460348   4.407245   4.557077   4.034835
    40  H    2.562790   2.611553   4.063075   4.754884   4.106343
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171599   0.000000
    23  C    1.525855   1.086243   0.000000
    24  H    2.188885   1.758832   1.086695   0.000000
    25  O    2.921370   2.730077   3.271499   3.798898   0.000000
    26  C    1.541858   2.890836   2.555590   2.788227   2.377662
    27  H    2.143916   3.123373   2.760773   3.757704   3.993821
    28  N    2.513822   3.708454   3.172305   2.879345   3.591159
    29  C    2.590683   2.821142   3.037437   3.246880   1.298176
    30  O    3.621380   3.601659   3.849529   3.755984   2.202145
    31  H    3.843848   3.298341   4.002769   4.434859   0.961301
    32  H    2.149483   1.752165   1.084616   1.746591   4.168482
    33  Cl   5.231122   6.375261   6.174263   6.049441   4.738543
    34  H    7.090646   8.009986   7.694675   7.179923   6.978895
    35  H    7.623445   7.933491   7.648771   6.806383   7.712841
    36  O    8.069733   7.967844   8.029460   7.347400   7.182275
    37  H    8.720085   8.670817   8.660858   7.908130   8.036105
    38  H    2.152865   3.787607   3.468887   3.820406   2.705255
    39  H    2.541734   3.435765   2.766967   2.194242   4.031246
    40  H    2.914512   4.495308   3.820961   3.584938   4.334185
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479077   0.000000
    28  N    1.475954   4.604032   0.000000
    29  C    1.511340   4.273870   2.402026   0.000000
    30  O    2.390107   5.447768   2.627470   1.214457   0.000000
    31  H    3.216285   4.867793   4.266967   1.866733   2.289405
    32  H    3.483516   2.550993   4.070656   4.080355   4.931519
    33  Cl   3.732462   6.972067   3.325856   3.765127   3.397809
    34  H    5.712015   9.091327   4.635283   5.793725   5.048719
    35  H    6.533183   9.763316   5.243757   6.486106   5.572427
    36  O    6.810572  10.156168   5.928903   6.186064   5.016581
    37  H    7.495613  10.836849   6.490551   6.988892   5.849986
    38  H    1.086814   3.633227   2.073095   2.070905   2.923803
    39  H    2.054603   4.628190   1.009986   2.916200   3.113527
    40  H    2.043031   4.812469   1.008325   3.214386   3.491149
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899899   0.000000
    33  Cl   5.020023   7.152677   0.000000
    34  H    7.175136   8.642738   2.871339   0.000000
    35  H    7.832051   8.512026   5.171931   3.018376   0.000000
    36  O    6.980685   9.024562   5.183426   3.758822   2.603210
    37  H    7.879294   9.620584   5.790040   3.922448   2.282474
    38  H    3.532622   4.282021   3.344214   5.686646   6.989576
    39  H    4.697415   3.574468   4.246748   5.146162   5.203626
    40  H    5.064124   4.579780   3.248092   4.494724   5.432193
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957806   0.000000
    38  H    7.245782   7.936509   0.000000
    39  H    6.090351   6.584312   2.876585   0.000000
    40  H    6.403546   6.886045   2.205742   1.614235   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.86D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.836004   -0.020070   -0.995611
      2          6           0       -3.612702   -0.853183    0.054356
      3          6           0       -4.748939   -0.089945    0.724695
      4          1           0       -4.402671    0.768597    1.289871
      5          1           0       -5.252633   -0.750762    1.421255
      6          1           0       -5.492597    0.243458    0.005670
      7          6           0       -4.147196   -2.126598   -0.595604
      8          1           0       -3.374744   -2.724797   -1.068972
      9          1           0       -4.893853   -1.888440   -1.348247
     10          1           0       -4.615803   -2.749439    0.158513
     11          6           0       -2.511303    1.366470   -0.483794
     12          8           0       -1.446380    1.602722    0.050845
     13          7           0       -1.541040   -0.658252   -1.289715
     14          1           0       -1.616523   -1.657945   -1.189328
     15          1           0       -1.280008   -0.494082   -2.250960
     16         29           0       -0.081275    0.119695   -0.033600
     17          1           0        3.878650   -1.870328   -1.047920
     18          1           0        5.147188   -1.553692    1.046544
     19          1           0        5.539316    0.093595    0.569200
     20          6           0        5.281191   -0.890451    0.196977
     21          6           0        4.034436   -0.858337   -0.680334
     22          1           0        4.428779    1.080202   -1.576102
     23          6           0        4.215188    0.060869   -1.884751
     24          1           0        3.343168    0.080466   -2.532903
     25          8           0        3.576550    1.498836    0.983541
     26          6           0        2.749701   -0.554827    0.116325
     27          1           0        6.119493   -1.260172   -0.384637
     28          7           0        1.526792   -1.002111   -0.578566
     29          6           0        2.534544    0.889527    0.505810
     30          8           0        1.449533    1.427940    0.417669
     31          1           0        3.350579    2.394244    1.250528
     32          1           0        5.050905   -0.282701   -2.484693
     33         17           0       -0.360963   -0.862306    2.156055
     34          1           0       -2.890348   -1.119948    0.821732
     35          1           0       -3.433565    0.070258   -1.898364
     36          8           0       -3.380279    2.325370   -0.599005
     37          1           0       -4.171074    2.066556   -1.073401
     38          1           0        2.791132   -1.088703    1.062065
     39          1           0        1.658599   -0.952182   -1.578668
     40          1           0        1.360193   -1.973276   -0.364554
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6810418      0.1717790      0.1673095
 Leave Link  202 at Tue Jul 20 10:35:39 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2167.8795143738 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2785
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     204
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    366.583 Ang**2
 GePol: Cavity volume                                =    399.539 Ang**3
 Leave Link  301 at Tue Jul 20 10:35:39 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.41D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 10:35:40 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 10:35:40 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999465   -0.032698   -0.000821    0.000497 Ang=  -3.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74880427843    
 Leave Link  401 at Tue Jul 20 10:35:46 2021, MaxMem=  4294967296 cpu:        87.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23268675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2778.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.11D-15 for   1682    146.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2778.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.88D-09 for   2476   2443.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    342.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.02D-14 for   2470    342.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.89D-15 for    514.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.67D-16 for   2782    742.
 E= -2905.08461066315    
 DIIS: error= 2.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08461066315     IErMin= 1 ErrMin= 2.59D-03
 ErrMax= 2.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 GapD=    0.456 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.22D-03 MaxDP=2.30D-01              OVMax= 1.98D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-03    CP:  9.89D-01
 E= -2905.09619069941     Delta-E=       -0.011580036260 Rises=F Damp=F
 DIIS: error= 4.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09619069941     IErMin= 2 ErrMin= 4.19D-04
 ErrMax= 4.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 3.19D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.19D-03
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=3.02D-02 DE=-1.16D-02 OVMax= 4.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  9.92D-01  1.08D+00
 E= -2905.09657854328     Delta-E=       -0.000387843869 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09657854328     IErMin= 3 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.71D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.459D-01 0.346D+00 0.700D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.458D-01 0.345D+00 0.700D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.18D-05 MaxDP=8.47D-03 DE=-3.88D-04 OVMax= 1.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  9.92D-01  1.08D+00  9.80D-01
 E= -2905.09660776799     Delta-E=       -0.000029224717 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09660776799     IErMin= 4 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 1.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02-0.407D-01 0.306D+00 0.735D+00
 Coeff:     -0.106D-02-0.407D-01 0.306D+00 0.735D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.42D-03 DE=-2.92D-05 OVMax= 7.56D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.92D-01  1.08D+00  1.05D+00  9.49D-01
 E= -2905.09661563841     Delta-E=       -0.000007870412 Rises=F Damp=F
 DIIS: error= 3.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09661563841     IErMin= 5 ErrMin= 3.96D-05
 ErrMax= 3.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 3.60D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-02-0.447D-01 0.101D+00 0.362D+00 0.579D+00
 Coeff:      0.264D-02-0.447D-01 0.101D+00 0.362D+00 0.579D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.56D-06 MaxDP=1.04D-03 DE=-7.87D-06 OVMax= 3.27D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.54D-06    CP:  9.92D-01  1.08D+00  1.07D+00  9.59D-01  8.49D-01
 E= -2905.09661711049     Delta-E=       -0.000001472082 Rises=F Damp=F
 DIIS: error= 3.73D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09661711049     IErMin= 6 ErrMin= 3.73D-05
 ErrMax= 3.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 4.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-03-0.330D-02-0.214D-01-0.324D-01 0.102D+00 0.954D+00
 Coeff:      0.626D-03-0.330D-02-0.214D-01-0.324D-01 0.102D+00 0.954D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=3.02D-04 DE=-1.47D-06 OVMax= 4.75D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  9.92D-01  1.08D+00  1.07D+00  9.63D-01  9.16D-01
                    CP:  1.25D+00
 E= -2905.09661805229     Delta-E=       -0.000000941805 Rises=F Damp=F
 DIIS: error= 3.44D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09661805229     IErMin= 7 ErrMin= 3.44D-05
 ErrMax= 3.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-07 BMatP= 6.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-03 0.106D-01-0.308D-01-0.102D+00-0.120D+00 0.264D+00
 Coeff-Com:  0.979D+00
 Coeff:     -0.494D-03 0.106D-01-0.308D-01-0.102D+00-0.120D+00 0.264D+00
 Coeff:      0.979D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=2.77D-04 DE=-9.42D-07 OVMax= 5.30D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.92D-01  1.08D+00  1.07D+00  9.67D-01  9.83D-01
                    CP:  1.44D+00  1.33D+00
 E= -2905.09661894312     Delta-E=       -0.000000890830 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09661894312     IErMin= 8 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 4.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-03 0.296D-02 0.185D-01 0.244D-01-0.840D-01-0.784D+00
 Coeff-Com: -0.218D-01 0.184D+01
 Coeff:     -0.512D-03 0.296D-02 0.185D-01 0.244D-01-0.840D-01-0.784D+00
 Coeff:     -0.218D-01 0.184D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.52D-06 MaxDP=5.68D-04 DE=-8.91D-07 OVMax= 1.13D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  9.92D-01  1.08D+00  1.08D+00  9.57D-01  1.04D+00
                    CP:  1.70D+00  2.16D+00  2.78D+00
 E= -2905.09662051846     Delta-E=       -0.000001575334 Rises=F Damp=F
 DIIS: error= 2.36D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09662051846     IErMin= 9 ErrMin= 2.36D-05
 ErrMax= 2.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 3.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-03-0.123D-01 0.444D-01 0.130D+00 0.115D+00-0.604D+00
 Coeff-Com: -0.115D+01 0.690D+00 0.179D+01
 Coeff:      0.439D-03-0.123D-01 0.444D-01 0.130D+00 0.115D+00-0.604D+00
 Coeff:     -0.115D+01 0.690D+00 0.179D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.96D-06 MaxDP=8.45D-04 DE=-1.58D-06 OVMax= 1.83D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.93D-06    CP:  9.92D-01  1.08D+00  1.08D+00  9.31D-01  1.10D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2905.09662221779     Delta-E=       -0.000001699332 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09662221779     IErMin=10 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-03-0.130D-01 0.264D-01 0.948D-01 0.153D+00 0.198D-01
 Coeff-Com: -0.981D+00-0.644D+00 0.150D+01 0.843D+00
 Coeff:      0.749D-03-0.130D-01 0.264D-01 0.948D-01 0.153D+00 0.198D-01
 Coeff:     -0.981D+00-0.644D+00 0.150D+01 0.843D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.41D-06 MaxDP=6.35D-04 DE=-1.70D-06 OVMax= 1.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.92D-01  1.08D+00  1.09D+00  9.14D-01  1.13D+00
                    CP:  2.28D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.09662281957     Delta-E=       -0.000000601779 Rises=F Damp=F
 DIIS: error= 4.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09662281957     IErMin=11 ErrMin= 4.07D-06
 ErrMax= 4.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.113D-02-0.323D-02-0.383D-02 0.213D-01 0.182D+00
 Coeff-Com: -0.146D-01-0.425D+00-0.241D-02 0.319D+00 0.928D+00
 Coeff:      0.143D-03-0.113D-02-0.323D-02-0.383D-02 0.213D-01 0.182D+00
 Coeff:     -0.146D-01-0.425D+00-0.241D-02 0.319D+00 0.928D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.70D-04 DE=-6.02D-07 OVMax= 4.82D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.97D-07    CP:  9.92D-01  1.08D+00  1.09D+00  9.11D-01  1.15D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.47D+00
 E= -2905.09662289191     Delta-E=       -0.000000072340 Rises=F Damp=F
 DIIS: error= 4.20D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09662289191     IErMin=11 ErrMin= 4.07D-06
 ErrMax= 4.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 2.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.707D-04 0.181D-02-0.581D-02-0.182D-01-0.185D-01 0.695D-01
 Coeff-Com:  0.164D+00-0.602D-01-0.260D+00-0.250D-01 0.404D+00 0.749D+00
 Coeff:     -0.707D-04 0.181D-02-0.581D-02-0.182D-01-0.185D-01 0.695D-01
 Coeff:      0.164D+00-0.602D-01-0.260D+00-0.250D-01 0.404D+00 0.749D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=6.71D-05 DE=-7.23D-08 OVMax= 1.15D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  9.92D-01  1.08D+00  1.09D+00  9.10D-01  1.15D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.58D+00  1.16D+00
 E= -2905.09662290399     Delta-E=       -0.000000012078 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09662290399     IErMin=13 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 8.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-04 0.197D-03 0.105D-02 0.171D-02-0.436D-02-0.477D-01
 Coeff-Com: -0.217D-02 0.105D+00 0.120D-01-0.793D-01-0.231D+00-0.349D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.307D-04 0.197D-03 0.105D-02 0.171D-02-0.436D-02-0.477D-01
 Coeff:     -0.217D-02 0.105D+00 0.120D-01-0.793D-01-0.231D+00-0.349D-01
 Coeff:      0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.84D-07 MaxDP=3.80D-05 DE=-1.21D-08 OVMax= 6.57D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  9.92D-01  1.08D+00  1.09D+00  9.10D-01  1.15D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.66D+00  1.20D+00  1.49D+00
 E= -2905.09662291486     Delta-E=       -0.000000010878 Rises=F Damp=F
 DIIS: error= 3.44D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09662291486     IErMin=14 ErrMin= 3.44D-06
 ErrMax= 3.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 4.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.753D-04-0.197D-02 0.644D-02 0.199D-01 0.191D-01-0.792D-01
 Coeff-Com: -0.174D+00 0.759D-01 0.270D+00 0.317D-01-0.462D+00-0.797D+00
 Coeff-Com:  0.733D-01 0.202D+01
 Coeff:      0.753D-04-0.197D-02 0.644D-02 0.199D-01 0.191D-01-0.792D-01
 Coeff:     -0.174D+00 0.759D-01 0.270D+00 0.317D-01-0.462D+00-0.797D+00
 Coeff:      0.733D-01 0.202D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=3.93D-05 DE=-1.09D-08 OVMax= 1.51D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  9.92D-01  1.08D+00  1.09D+00  9.09D-01  1.15D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.75D+00  1.36D+00  2.44D+00  2.53D+00
 E= -2905.09662293321     Delta-E=       -0.000000018348 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09662293321     IErMin=15 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 3.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-04-0.137D-02 0.284D-02 0.101D-01 0.152D-01 0.192D-02
 Coeff-Com: -0.102D+00-0.568D-01 0.145D+00 0.100D+00-0.511D-01-0.435D+00
 Coeff-Com: -0.131D+01 0.121D+01 0.147D+01
 Coeff:      0.752D-04-0.137D-02 0.284D-02 0.101D-01 0.152D-01 0.192D-02
 Coeff:     -0.102D+00-0.568D-01 0.145D+00 0.100D+00-0.511D-01-0.435D+00
 Coeff:     -0.131D+01 0.121D+01 0.147D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.32D-07 MaxDP=5.33D-05 DE=-1.83D-08 OVMax= 2.07D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.30D-07    CP:  9.92D-01  1.08D+00  1.09D+00  9.09D-01  1.15D+00
                    CP:  2.44D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.85D+00  1.53D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2905.09662294739     Delta-E=       -0.000000014184 Rises=F Damp=F
 DIIS: error= 9.30D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09662294739     IErMin=16 ErrMin= 9.30D-07
 ErrMax= 9.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 1.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-06 0.257D-03-0.155D-02-0.418D-02-0.171D-02 0.361D-01
 Coeff-Com:  0.294D-01-0.593D-01-0.486D-01 0.251D-01 0.186D+00 0.142D+00
 Coeff-Com: -0.657D+00-0.317D+00 0.683D+00 0.987D+00
 Coeff:      0.611D-06 0.257D-03-0.155D-02-0.418D-02-0.171D-02 0.361D-01
 Coeff:      0.294D-01-0.593D-01-0.486D-01 0.251D-01 0.186D+00 0.142D+00
 Coeff:     -0.657D+00-0.317D+00 0.683D+00 0.987D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=2.77D-05 DE=-1.42D-08 OVMax= 1.09D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.47D-08    CP:  9.92D-01  1.08D+00  1.09D+00  9.08D-01  1.15D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.90D+00  1.59D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.67D+00
 E= -2905.09662294988     Delta-E=       -0.000000002490 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09662294988     IErMin=17 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04 0.384D-03-0.127D-02-0.389D-02-0.371D-02 0.162D-01
 Coeff-Com:  0.330D-01-0.173D-01-0.484D-01-0.909D-02 0.972D-01 0.147D+00
 Coeff-Com: -0.439D-01-0.382D+00 0.224D-01 0.456D+00 0.737D+00
 Coeff:     -0.141D-04 0.384D-03-0.127D-02-0.389D-02-0.371D-02 0.162D-01
 Coeff:      0.330D-01-0.173D-01-0.484D-01-0.909D-02 0.972D-01 0.147D+00
 Coeff:     -0.439D-01-0.382D+00 0.224D-01 0.456D+00 0.737D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.73D-08 MaxDP=1.18D-05 DE=-2.49D-09 OVMax= 2.47D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  9.92D-01  1.08D+00  1.09D+00  9.08D-01  1.15D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.91D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.23D+00
 E= -2905.09662295017     Delta-E=       -0.000000000284 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09662295017     IErMin=18 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-05-0.160D-04 0.163D-03 0.429D-03 0.840D-04-0.509D-02
 Coeff-Com: -0.241D-02 0.868D-02 0.446D-02-0.379D-02-0.270D-01-0.147D-01
 Coeff-Com:  0.125D+00 0.307D-01-0.134D+00-0.170D+00 0.611D-01 0.113D+01
 Coeff:     -0.123D-05-0.160D-04 0.163D-03 0.429D-03 0.840D-04-0.509D-02
 Coeff:     -0.241D-02 0.868D-02 0.446D-02-0.379D-02-0.270D-01-0.147D-01
 Coeff:      0.125D+00 0.307D-01-0.134D+00-0.170D+00 0.611D-01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.39D-08 MaxDP=7.87D-06 DE=-2.84D-10 OVMax= 6.90D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.71D-08    CP:  9.92D-01  1.08D+00  1.09D+00  9.08D-01  1.15D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.91D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.31D+00  1.13D+00
 E= -2905.09662295023     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09662295023     IErMin=19 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-05-0.562D-04 0.187D-03 0.561D-03 0.546D-03-0.226D-02
 Coeff-Com: -0.481D-02 0.224D-02 0.729D-02 0.126D-02-0.139D-01-0.220D-01
 Coeff-Com:  0.541D-02 0.564D-01-0.221D-02-0.655D-01-0.115D+00-0.125D-01
 Coeff-Com:  0.116D+01
 Coeff:      0.207D-05-0.562D-04 0.187D-03 0.561D-03 0.546D-03-0.226D-02
 Coeff:     -0.481D-02 0.224D-02 0.729D-02 0.126D-02-0.139D-01-0.220D-01
 Coeff:      0.541D-02 0.564D-01-0.221D-02-0.655D-01-0.115D+00-0.125D-01
 Coeff:      0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.17D-06 DE=-5.82D-11 OVMax= 2.35D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.07D-09    CP:  9.92D-01  1.08D+00  1.09D+00  9.08D-01  1.15D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.91D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.36D+00  1.25D+00  1.17D+00
 E= -2905.09662295016     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 8.97D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09662295023     IErMin=20 ErrMin= 8.97D-08
 ErrMax= 8.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 4.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-06 0.491D-05-0.435D-04-0.124D-03-0.282D-04 0.139D-02
 Coeff-Com:  0.706D-03-0.237D-02-0.133D-02 0.110D-02 0.741D-02 0.454D-02
 Coeff-Com: -0.367D-01-0.840D-02 0.388D-01 0.497D-01-0.211D-01-0.334D+00
 Coeff-Com:  0.469D-01 0.125D+01
 Coeff:      0.329D-06 0.491D-05-0.435D-04-0.124D-03-0.282D-04 0.139D-02
 Coeff:      0.706D-03-0.237D-02-0.133D-02 0.110D-02 0.741D-02 0.454D-02
 Coeff:     -0.367D-01-0.840D-02 0.388D-01 0.497D-01-0.211D-01-0.334D+00
 Coeff:      0.469D-01 0.125D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.44D-09 MaxDP=8.63D-07 DE= 6.82D-11 OVMax= 1.72D-06

 Error on total polarization charges =  0.01633
 SCF Done:  E(UBHandHLYP) =  -2905.09662295     A.U. after   20 cycles
            NFock= 20  Conv=0.74D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900683798034D+03 PE=-1.121024646406D+04 EE= 3.236586528697D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 10:45:30 2021, MaxMem=  4294967296 cpu:      9304.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95537720D+02


 **** Warning!!: The largest beta MO coefficient is  0.95687849D+02

 Leave Link  801 at Tue Jul 20 10:45:31 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 10:45:32 2021, MaxMem=  4294967296 cpu:        23.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 10:45:32 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 11:00:02 2021, MaxMem=  4294967296 cpu:     13827.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.35D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 4.72D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.34D-01 9.26D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.25D-03 4.37D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-05 5.65D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.62D-07 3.61D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.19D-09 2.84D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.70D-11 2.67D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.80D-13 2.16D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.30D-15 5.25D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.59D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   877 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 12:28:26 2021, MaxMem=  4294967296 cpu:     84719.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Jul 20 12:28:47 2021, MaxMem=  4294967296 cpu:       314.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 12:28:47 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 12:38:47 2021, MaxMem=  4294967296 cpu:      9585.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.91417463D-01-6.10479398D-01-5.41852586D+00
 Polarizability= 2.46944556D+02-2.38786493D+00 2.06286741D+02
                 5.41650489D+00 1.22787401D+00 1.99516711D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000093187   -0.000086050    0.000106660
      2        6           0.000055823    0.000139378   -0.000046543
      3        6           0.000042221   -0.000030544   -0.000076281
      4        1          -0.000062445    0.000003267    0.000055891
      5        1          -0.000006785   -0.000032774    0.000055964
      6        1           0.000243389   -0.000300280   -0.000434288
      7        6           0.000093090    0.000051540   -0.000005195
      8        1           0.000046962    0.000013511   -0.000024419
      9        1           0.000000982    0.000022561   -0.000004800
     10        1          -0.000009354    0.000009593   -0.000001455
     11        6           0.000082745   -0.000100194   -0.000215720
     12        8          -0.000068989    0.000077058    0.000129739
     13        7          -0.000033524    0.000028960    0.000010433
     14        1          -0.000065365    0.000012768   -0.000000882
     15        1           0.000090595    0.000050859    0.000010724
     16       29          -0.000207034   -0.000427966   -0.000476027
     17        1          -0.000085532   -0.000006181    0.000007868
     18        1           0.000019656   -0.000050448   -0.000014368
     19        1           0.000004554   -0.000003304   -0.000014871
     20        6          -0.000007968   -0.000009220   -0.000010612
     21        6          -0.000030298    0.000086223    0.000060353
     22        1           0.000070700    0.000078355    0.000052383
     23        6           0.000042503    0.000052187    0.000090560
     24        1          -0.000079924   -0.000087758   -0.000116996
     25        8          -0.000074835   -0.000135414   -0.000038950
     26        6           0.000020567   -0.000081578    0.000063270
     27        1          -0.000010922   -0.000007501   -0.000004706
     28        7           0.000101427    0.000102164    0.000276281
     29        6          -0.000108659    0.000043101   -0.000115995
     30        8           0.000143252    0.000061824    0.000070229
     31        1           0.000049556    0.000027430   -0.000032055
     32        1           0.000014189    0.000006619   -0.000018191
     33       17           0.000023038    0.000019190    0.000167327
     34        1           0.000029133    0.000045608    0.000012822
     35        1          -0.000214944    0.000046257    0.000250578
     36        8           0.000059707    0.000015640    0.000104467
     37        1          -0.000056676    0.000298512    0.000271676
     38        1          -0.000087935    0.000065385   -0.000060431
     39        1          -0.000008161    0.000088225    0.000003673
     40        1           0.000078448   -0.000087003   -0.000088111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000476027 RMS     0.000116457
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 12:38:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000769454 RMS     0.000142761
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14276D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.27D-05 DEPred=-7.69D-05 R=-5.55D-01
 Trust test=-5.55D-01 RLast= 3.08D-01 DXMaxT set to 2.12D-01
 ITU= -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00088   0.00126   0.00183   0.00208   0.00221
     Eigenvalues ---    0.00285   0.00303   0.00341   0.00390   0.00491
     Eigenvalues ---    0.00692   0.00885   0.01303   0.01362   0.01698
     Eigenvalues ---    0.01788   0.01958   0.02620   0.02895   0.03368
     Eigenvalues ---    0.03514   0.03626   0.03740   0.03818   0.03882
     Eigenvalues ---    0.04026   0.04218   0.04441   0.04509   0.04547
     Eigenvalues ---    0.04585   0.04726   0.04739   0.04764   0.04770
     Eigenvalues ---    0.04842   0.04897   0.04937   0.04949   0.04967
     Eigenvalues ---    0.05014   0.05082   0.05261   0.05342   0.05564
     Eigenvalues ---    0.05761   0.05932   0.06150   0.06615   0.07628
     Eigenvalues ---    0.07962   0.09784   0.12351   0.12642   0.12721
     Eigenvalues ---    0.12824   0.13027   0.13085   0.13210   0.13545
     Eigenvalues ---    0.14403   0.14477   0.15101   0.15371   0.15683
     Eigenvalues ---    0.15715   0.15990   0.16590   0.17475   0.17573
     Eigenvalues ---    0.18751   0.19375   0.19496   0.20194   0.21180
     Eigenvalues ---    0.22270   0.23882   0.24623   0.27493   0.27542
     Eigenvalues ---    0.29975   0.30480   0.30847   0.31242   0.31647
     Eigenvalues ---    0.31726   0.33206   0.34287   0.34906   0.35006
     Eigenvalues ---    0.35033   0.35150   0.35195   0.35205   0.35317
     Eigenvalues ---    0.35326   0.35465   0.35546   0.35706   0.36124
     Eigenvalues ---    0.36203   0.36223   0.36374   0.37244   0.46772
     Eigenvalues ---    0.47082   0.47533   0.47851   0.49674   0.50301
     Eigenvalues ---    0.54892   0.55701   0.81528   0.82041
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8
 RFO step:  Lambda=-2.74799760D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.72D-04 SmlDif=  1.00D-05
 RMS Error=  0.1136588492D-02 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.28557    0.72691   -0.01248
 Iteration  1 RMS(Cart)=  0.04953716 RMS(Int)=  0.00068360
 Iteration  2 RMS(Cart)=  0.00124628 RMS(Int)=  0.00002611
 Iteration  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00002610
 ITry= 1 IFail=0 DXMaxC= 2.25D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92741  -0.00004  -0.00180   0.00100  -0.00080   2.92662
    R2        2.85960   0.00000   0.00149   0.00019   0.00168   2.86128
    R3        2.78419   0.00011  -0.00106   0.00048  -0.00058   2.78361
    R4        2.05294  -0.00033   0.00017  -0.00050  -0.00033   2.05261
    R5        2.88015   0.00006   0.00030   0.00048   0.00078   2.88093
    R6        2.88437   0.00013   0.00035   0.00023   0.00057   2.88494
    R7        2.05435   0.00001   0.00045   0.00001   0.00046   2.05482
    R8        2.04965   0.00006  -0.00027  -0.00013  -0.00039   2.04926
    R9        2.04892   0.00000  -0.00034   0.00009  -0.00025   2.04868
   R10        2.05380   0.00055   0.00124   0.00058   0.00181   2.05561
   R11        2.05155  -0.00001  -0.00022  -0.00011  -0.00032   2.05123
   R12        2.05336  -0.00001  -0.00011   0.00007  -0.00004   2.05332
   R13        2.04947   0.00000  -0.00008   0.00000  -0.00008   2.04939
   R14        2.29562   0.00009  -0.00043   0.00028  -0.00015   2.29547
   R15        2.45510  -0.00017   0.00050  -0.00036   0.00015   2.45525
   R16        3.81238  -0.00005  -0.00037  -0.00655  -0.00692   3.80547
   R17        1.90400   0.00001  -0.00011  -0.00024  -0.00035   1.90364
   R18        1.90767  -0.00006  -0.00003  -0.00010  -0.00013   1.90754
   R19        3.92497   0.00002  -0.00065   0.00227   0.00161   3.92657
   R20        3.84564  -0.00002  -0.00041  -0.00283  -0.00330   3.84233
   R21        3.89967  -0.00008   0.00724  -0.00155   0.00566   3.90533
   R22        4.56561   0.00014  -0.01290   0.00890  -0.00400   4.56161
   R23        2.05582  -0.00002   0.00004  -0.00007  -0.00003   2.05579
   R24        2.05243  -0.00005  -0.00009  -0.00003  -0.00012   2.05231
   R25        2.04713  -0.00001  -0.00006  -0.00004  -0.00010   2.04703
   R26        2.88151  -0.00005  -0.00007   0.00006  -0.00001   2.88150
   R27        2.05078   0.00001   0.00003  -0.00001   0.00002   2.05081
   R28        2.88345  -0.00004  -0.00017  -0.00004  -0.00020   2.88324
   R29        2.91369   0.00005  -0.00051   0.00036  -0.00015   2.91353
   R30        2.05270  -0.00005  -0.00024   0.00017  -0.00007   2.05263
   R31        2.05356   0.00002   0.00009  -0.00008   0.00001   2.05356
   R32        2.04963   0.00000   0.00002   0.00000   0.00002   2.04964
   R33        2.45320   0.00002   0.00024  -0.00008   0.00016   2.45335
   R34        1.81660  -0.00003   0.00012  -0.00020  -0.00007   1.81652
   R35        2.78915   0.00011  -0.00048   0.00071   0.00025   2.78940
   R36        2.85602   0.00000  -0.00049   0.00110   0.00068   2.85670
   R37        2.05378   0.00001   0.00024  -0.00027  -0.00002   2.05376
   R38        1.90860  -0.00003   0.00000  -0.00003  -0.00003   1.90857
   R39        1.90546  -0.00006   0.00010  -0.00009   0.00001   1.90547
   R40        2.29499   0.00008  -0.00035   0.00030  -0.00001   2.29498
   R41        1.80999  -0.00017  -0.00017  -0.00026  -0.00043   1.80956
    A1        1.95100  -0.00015   0.00022   0.00258   0.00280   1.95380
    A2        1.92094   0.00068   0.00533   0.00191   0.00726   1.92819
    A3        1.90938  -0.00042  -0.00382  -0.00125  -0.00506   1.90432
    A4        1.85023  -0.00018   0.00017   0.00035   0.00047   1.85070
    A5        1.89959   0.00018  -0.00262  -0.00133  -0.00394   1.89565
    A6        1.93221  -0.00011   0.00079  -0.00228  -0.00149   1.93072
    A7        1.98512  -0.00061  -0.01001   0.00204  -0.00797   1.97715
    A8        1.91307   0.00037   0.00227   0.00005   0.00234   1.91542
    A9        1.85173   0.00014   0.00523   0.00037   0.00559   1.85732
   A10        1.92199  -0.00002  -0.00303  -0.00094  -0.00395   1.91804
   A11        1.88366   0.00028   0.00590  -0.00046   0.00543   1.88910
   A12        1.90556  -0.00015   0.00025  -0.00114  -0.00089   1.90467
   A13        1.96879  -0.00003   0.00068   0.00051   0.00120   1.96999
   A14        1.90041   0.00012   0.00340  -0.00127   0.00213   1.90254
   A15        1.95277  -0.00025  -0.00551   0.00133  -0.00419   1.94859
   A16        1.87128  -0.00003  -0.00073  -0.00026  -0.00099   1.87028
   A17        1.89691   0.00012   0.00185   0.00054   0.00239   1.89930
   A18        1.86933   0.00010   0.00050  -0.00100  -0.00051   1.86883
   A19        1.97819   0.00007   0.00273  -0.00049   0.00225   1.98044
   A20        1.93128   0.00001   0.00079   0.00002   0.00081   1.93209
   A21        1.91170  -0.00001  -0.00179  -0.00004  -0.00184   1.90986
   A22        1.88354  -0.00004   0.00023   0.00048   0.00071   1.88426
   A23        1.86939  -0.00003  -0.00224   0.00017  -0.00207   1.86732
   A24        1.88662  -0.00001   0.00011  -0.00012  -0.00001   1.88661
   A25        2.11199   0.00017   0.00095   0.00069   0.00162   2.11361
   A26        2.09759  -0.00012  -0.00009   0.00036   0.00028   2.09788
   A27        2.07354  -0.00005  -0.00084  -0.00105  -0.00188   2.07167
   A28        2.01728  -0.00004   0.00135   0.00266   0.00401   2.02129
   A29        1.92201  -0.00004   0.00042   0.00046   0.00089   1.92291
   A30        1.92507  -0.00007  -0.00037  -0.00185  -0.00223   1.92284
   A31        1.91216   0.00016   0.00218   0.00177   0.00393   1.91609
   A32        1.85001   0.00002   0.00093  -0.00134  -0.00041   1.84960
   A33        1.94339   0.00004   0.00016   0.00105   0.00121   1.94460
   A34        1.91051  -0.00012  -0.00342  -0.00026  -0.00367   1.90684
   A35        1.39497  -0.00002  -0.00130   0.00027  -0.00103   1.39394
   A36        1.59757   0.00002  -0.00003   0.00059   0.00072   1.59829
   A37        1.75434  -0.00010  -0.00723  -0.00628  -0.01351   1.74084
   A38        1.75884   0.00005  -0.00321   0.00413   0.00107   1.75991
   A39        1.89074   0.00005   0.01006  -0.00194   0.00812   1.89886
   A40        1.39170  -0.00002  -0.00226   0.00225   0.00007   1.39177
   A41        1.68114  -0.00002   0.00636  -0.00833  -0.00199   1.67915
   A42        1.71667   0.00000   0.01393   0.00051   0.01444   1.73111
   A43        1.89161   0.00001   0.00005  -0.00002   0.00003   1.89164
   A44        1.94124  -0.00002   0.00013  -0.00028  -0.00014   1.94110
   A45        1.88229   0.00002   0.00003   0.00010   0.00013   1.88242
   A46        1.95345  -0.00001  -0.00026   0.00034   0.00008   1.95354
   A47        1.88553   0.00000   0.00005  -0.00002   0.00003   1.88556
   A48        1.90755   0.00000   0.00000  -0.00012  -0.00012   1.90743
   A49        1.86701  -0.00001   0.00011  -0.00056  -0.00046   1.86655
   A50        1.88667   0.00002  -0.00034   0.00078   0.00044   1.88711
   A51        1.81149   0.00005  -0.00031   0.00056   0.00024   1.81173
   A52        1.94978  -0.00006   0.00001  -0.00026  -0.00024   1.94954
   A53        1.96943   0.00002   0.00070  -0.00032   0.00039   1.96981
   A54        1.96922  -0.00001  -0.00023  -0.00011  -0.00034   1.96888
   A55        1.94370  -0.00017  -0.00027  -0.00021  -0.00048   1.94322
   A56        1.96774   0.00024   0.00002   0.00070   0.00072   1.96846
   A57        1.91459  -0.00001   0.00022  -0.00014   0.00008   1.91467
   A58        1.88635  -0.00003   0.00006  -0.00002   0.00004   1.88638
   A59        1.87855   0.00007   0.00048  -0.00030   0.00018   1.87873
   A60        1.86931  -0.00011  -0.00050  -0.00006  -0.00057   1.86875
   A61        1.92913  -0.00010  -0.00018  -0.00030  -0.00049   1.92864
   A62        1.96868   0.00013  -0.00073   0.00035  -0.00041   1.96827
   A63        2.02628  -0.00006   0.00329  -0.00259   0.00069   2.02697
   A64        1.89775  -0.00008  -0.00023  -0.00042  -0.00064   1.89711
   A65        1.86815  -0.00009  -0.00123   0.00121   0.00003   1.86819
   A66        1.86755   0.00003   0.00047  -0.00024   0.00023   1.86778
   A67        1.82412   0.00007  -0.00181   0.00193   0.00011   1.82424
   A68        1.94077   0.00007   0.00223  -0.00058   0.00160   1.94236
   A69        1.91882  -0.00002  -0.00098   0.00151   0.00054   1.91936
   A70        1.92148  -0.00004  -0.00093  -0.00045  -0.00135   1.92012
   A71        1.92100  -0.00007  -0.00207   0.00097  -0.00109   1.91991
   A72        1.90588   0.00008   0.00127  -0.00070   0.00058   1.90646
   A73        1.85391  -0.00003   0.00039  -0.00077  -0.00038   1.85353
   A74        2.01432   0.00009   0.00088  -0.00071   0.00013   2.01445
   A75        2.13618  -0.00010   0.00013  -0.00009  -0.00001   2.13617
   A76        2.13196   0.00001  -0.00106   0.00083  -0.00015   2.13181
   A77        1.97965   0.00005   0.00212  -0.00239  -0.00028   1.97937
   A78        1.97873  -0.00029  -0.00016  -0.00026  -0.00042   1.97832
   A79        3.15382   0.00003  -0.00450   0.00440   0.00003   3.15385
   A80        2.99254   0.00001  -0.00133   0.00086  -0.00031   2.99223
   A81        2.82260   0.00011   0.00120   0.01432   0.01548   2.83807
   A82        3.59129   0.00006   0.02484  -0.00086   0.02402   3.61531
    D1        0.79206   0.00011   0.05471  -0.00307   0.05165   0.84370
    D2        2.95201  -0.00007   0.04534  -0.00279   0.04255   2.99456
    D3       -1.27582   0.00001   0.04975  -0.00391   0.04584  -1.22998
    D4        2.84327   0.00022   0.05850   0.00019   0.05869   2.90196
    D5       -1.27996   0.00004   0.04913   0.00047   0.04959  -1.23037
    D6        0.77540   0.00013   0.05353  -0.00065   0.05288   0.82828
    D7       -1.31323   0.00026   0.06041  -0.00223   0.05818  -1.25505
    D8        0.84672   0.00008   0.05104  -0.00195   0.04909   0.89581
    D9        2.90208   0.00016   0.05545  -0.00307   0.05238   2.95446
   D10        1.63950   0.00075   0.02354   0.01393   0.03747   1.67697
   D11       -1.48986   0.00077   0.02099   0.01352   0.03451  -1.45535
   D12       -0.45373   0.00012   0.01683   0.00995   0.02675  -0.42698
   D13        2.70009   0.00014   0.01428   0.00953   0.02379   2.72389
   D14       -2.53270   0.00025   0.01716   0.01313   0.03028  -2.50242
   D15        0.62112   0.00027   0.01461   0.01271   0.02732   0.64844
   D16        0.53950  -0.00013  -0.00651  -0.01211  -0.01862   0.52088
   D17        2.57536  -0.00017  -0.00535  -0.01456  -0.01991   2.55545
   D18       -1.60365  -0.00026  -0.00844  -0.01491  -0.02336  -1.62701
   D19        2.65225  -0.00004  -0.00317  -0.00774  -0.01090   2.64135
   D20       -1.59508  -0.00008  -0.00201  -0.01019  -0.01219  -1.60726
   D21        0.50910  -0.00017  -0.00509  -0.01054  -0.01564   0.49346
   D22       -1.57357   0.00001  -0.00578  -0.01031  -0.01609  -1.58966
   D23        0.46229  -0.00003  -0.00462  -0.01276  -0.01738   0.44491
   D24        2.56647  -0.00012  -0.00770  -0.01312  -0.02083   2.54564
   D25       -1.09221   0.00002  -0.03140   0.01296  -0.01845  -1.11067
   D26        3.11590   0.00001  -0.03319   0.01382  -0.01938   3.09652
   D27        1.05307  -0.00004  -0.03264   0.01507  -0.01759   1.03548
   D28        3.03587  -0.00001  -0.02490   0.01213  -0.01276   3.02311
   D29        0.96080  -0.00002  -0.02669   0.01299  -0.01369   0.94711
   D30       -1.10204  -0.00006  -0.02613   0.01424  -0.01190  -1.11393
   D31        0.95725   0.00002  -0.02699   0.01432  -0.01266   0.94459
   D32       -1.11782   0.00001  -0.02878   0.01518  -0.01359  -1.13141
   D33        3.10253  -0.00003  -0.02823   0.01643  -0.01180   3.09074
   D34        0.97000   0.00027   0.02501   0.00193   0.02693   0.99693
   D35       -1.14857   0.00026   0.02218   0.00164   0.02381  -1.12476
   D36        3.05639   0.00027   0.02269   0.00179   0.02448   3.08087
   D37       -3.11667  -0.00026   0.01175   0.00391   0.01566  -3.10100
   D38        1.04795  -0.00027   0.00893   0.00361   0.01254   1.06049
   D39       -1.03027  -0.00026   0.00944   0.00377   0.01321  -1.01706
   D40       -1.05146  -0.00002   0.01730   0.00211   0.01941  -1.03206
   D41        3.11315  -0.00003   0.01447   0.00181   0.01629   3.12944
   D42        1.03493  -0.00002   0.01498   0.00197   0.01696   1.05189
   D43        0.14499   0.00004  -0.01939  -0.00382  -0.02323   0.12176
   D44       -3.00867   0.00002  -0.01687  -0.00341  -0.02030  -3.02896
   D45       -0.06660   0.00027   0.01481   0.00020   0.01501  -0.05159
   D46        3.08696   0.00029   0.01231  -0.00022   0.01210   3.09905
   D47        0.13823  -0.00009   0.01167  -0.00206   0.00961   0.14783
   D48        2.83013  -0.00015  -0.01318  -0.00120  -0.01441   2.81571
   D49       -1.72879  -0.00015   0.00059  -0.00092  -0.00035  -1.72914
   D50        3.12220  -0.00014  -0.01295   0.00079  -0.01214   3.11006
   D51        1.07622  -0.00010  -0.01104  -0.00410  -0.01515   1.06107
   D52       -0.95596  -0.00005  -0.01128  -0.00679  -0.01798  -0.97394
   D53       -0.37602   0.00010  -0.00253   0.00711   0.00459  -0.37143
   D54        3.08457  -0.00001  -0.00373  -0.00721  -0.01089   3.07369
   D55        1.33163  -0.00002  -0.01199   0.00078  -0.01121   1.32042
   D56       -2.50643   0.00002  -0.00466   0.00461  -0.00005  -2.50648
   D57        0.95416  -0.00009  -0.00586  -0.00971  -0.01553   0.93863
   D58       -0.79878  -0.00010  -0.01412  -0.00172  -0.01585  -0.81464
   D59        1.73698   0.00004  -0.00378   0.00578   0.00199   1.73898
   D60       -1.08561  -0.00007  -0.00498  -0.00854  -0.01348  -1.09910
   D61       -2.83855  -0.00008  -0.01324  -0.00055  -0.01381  -2.85236
   D62        2.87922   0.00011   0.01480  -0.01295   0.00185   2.88107
   D63        0.58955  -0.00005   0.00035  -0.01516  -0.01482   0.57473
   D64       -1.40028   0.00001   0.00875  -0.01453  -0.00578  -1.40605
   D65        3.06156  -0.00009  -0.02421  -0.00112  -0.02538   3.03618
   D66        0.92961  -0.00004  -0.02242  -0.00300  -0.02544   0.90417
   D67       -1.10698   0.00003  -0.02176  -0.00269  -0.02450  -1.13148
   D68        0.39921  -0.00003   0.00008  -0.00226  -0.00219   0.39702
   D69       -1.73274   0.00003   0.00187  -0.00414  -0.00225  -1.73499
   D70        2.51386   0.00009   0.00253  -0.00383  -0.00131   2.51255
   D71       -1.30051  -0.00003  -0.01286  -0.00438  -0.01725  -1.31777
   D72        2.85073   0.00002  -0.01107  -0.00626  -0.01732   2.83341
   D73        0.81414   0.00009  -0.01041  -0.00595  -0.01638   0.79776
   D74        3.10870  -0.00006   0.00811  -0.01918  -0.01105   3.09764
   D75       -0.30913   0.00006   0.01079  -0.00461   0.00617  -0.30296
   D76        1.34829   0.00004   0.01465  -0.01294   0.00171   1.35000
   D77       -1.07123  -0.00004  -0.00159  -0.00302  -0.00461  -1.07585
   D78       -3.13260  -0.00002  -0.00125  -0.00348  -0.00473  -3.13734
   D79        0.90996   0.00002  -0.00154  -0.00285  -0.00439   0.90557
   D80        3.09315  -0.00003  -0.00157  -0.00304  -0.00461   3.08855
   D81        1.03178  -0.00001  -0.00123  -0.00350  -0.00472   1.02706
   D82       -1.20884   0.00003  -0.00152  -0.00286  -0.00438  -1.21322
   D83        1.00514  -0.00002  -0.00148  -0.00315  -0.00462   1.00052
   D84       -1.05623  -0.00001  -0.00113  -0.00361  -0.00474  -1.06097
   D85        2.98633   0.00004  -0.00143  -0.00297  -0.00440   2.98194
   D86       -3.08782   0.00002   0.00234  -0.00636  -0.00402  -3.09184
   D87        1.07146   0.00001   0.00245  -0.00668  -0.00424   1.06723
   D88       -1.01004   0.00000   0.00291  -0.00696  -0.00405  -1.01409
   D89       -1.03825  -0.00001   0.00227  -0.00671  -0.00444  -1.04269
   D90        3.12103  -0.00002   0.00237  -0.00703  -0.00466   3.11638
   D91        1.03953  -0.00003   0.00284  -0.00731  -0.00447   1.03506
   D92        1.20248  -0.00004   0.00306  -0.00746  -0.00440   1.19808
   D93       -0.92142  -0.00005   0.00316  -0.00777  -0.00462  -0.92603
   D94       -3.00292  -0.00006   0.00362  -0.00805  -0.00443  -3.00735
   D95       -0.75505  -0.00006  -0.00323  -0.00167  -0.00489  -0.75994
   D96       -2.91997   0.00000  -0.00364  -0.00150  -0.00515  -2.92512
   D97        1.31352   0.00000  -0.00325  -0.00203  -0.00527   1.30824
   D98       -2.76980  -0.00008  -0.00350  -0.00118  -0.00467  -2.77447
   D99        1.34847  -0.00002  -0.00391  -0.00101  -0.00494   1.34353
   D100      -0.70123  -0.00002  -0.00352  -0.00154  -0.00506  -0.70629
   D101       1.28292  -0.00001  -0.00393  -0.00046  -0.00438   1.27854
   D102      -0.88200   0.00005  -0.00434  -0.00029  -0.00465  -0.88665
   D103      -2.93170   0.00005  -0.00395  -0.00082  -0.00477  -2.93646
   D104      -3.08911   0.00000   0.00104  -0.00040   0.00065  -3.08847
   D105       0.01223   0.00001  -0.00052   0.00034  -0.00018   0.01206
   D106      -2.66874   0.00007  -0.01176   0.00973  -0.00202  -2.67076
   D107      -0.53806   0.00005  -0.01293   0.01192  -0.00101  -0.53907
   D108       1.49068   0.00002  -0.01290   0.01114  -0.00175   1.48893
   D109      -0.41913   0.00002  -0.00895   0.00756  -0.00139  -0.42052
   D110       1.71156   0.00000  -0.01012   0.00974  -0.00038   1.71118
   D111      -2.54289  -0.00003  -0.01009   0.00896  -0.00112  -2.54401
   D112       1.52833   0.00007  -0.01135   0.01020  -0.00114   1.52719
   D113      -2.62417   0.00005  -0.01252   0.01238  -0.00013  -2.62430
   D114      -0.59544   0.00002  -0.01249   0.01160  -0.00087  -0.59631
   D115      -0.78282   0.00010   0.01793  -0.01228   0.00566  -0.77716
   D116       2.39891   0.00008   0.01946  -0.01299   0.00647   2.40538
   D117      -2.99883   0.00004   0.01747  -0.01183   0.00566  -2.99317
   D118       0.18290   0.00003   0.01899  -0.01254   0.00647   0.18937
   D119       1.30722   0.00001   0.01826  -0.01292   0.00533   1.31255
   D120      -1.79424   0.00000   0.01978  -0.01364   0.00615  -1.78809
   D121      -2.94903  -0.00010  -0.01838   0.01014  -0.00823  -2.95726
   D122       0.14963  -0.00008  -0.02000   0.01089  -0.00910   0.14053
         Item               Value     Threshold  Converged?
 Maximum Force            0.000769     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.224753     0.001800     NO 
 RMS     Displacement     0.049485     0.001200     NO 
 Predicted change in Energy=-1.090576D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 12:38:47 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.820237   -0.300059   -0.734022
      2          6           0        3.630859    0.828205   -0.049640
      3          6           0        4.817781    0.313394    0.756809
      4          1           0        4.520718   -0.310761    1.592363
      5          1           0        5.359996    1.158438    1.165715
      6          1           0        5.515189   -0.242511    0.134024
      7          6           0        4.110188    1.828214   -1.098863
      8          1           0        3.304272    2.262952   -1.681728
      9          1           0        4.806176    1.357852   -1.788064
     10          1           0        4.624009    2.647517   -0.608094
     11          6           0        2.494369   -1.424841    0.225798
     12          8           0        1.425699   -1.468511    0.801609
     13          7           0        1.525636    0.213603   -1.213555
     14          1           0        1.605896    1.188856   -1.452765
     15          1           0        1.256668   -0.259710   -2.063597
     16         29           0        0.066881   -0.095118    0.233580
     17          1           0       -3.875962    1.516794   -1.357198
     18          1           0       -5.157274    1.841423    0.729633
     19          1           0       -5.559650    0.129030    0.756332
     20          6           0       -5.291209    0.957824    0.112552
     21          6           0       -4.039100    0.661105   -0.705540
     22          1           0       -4.433988   -1.455684   -0.983174
     23          6           0       -4.217403   -0.575362   -1.581475
     24          1           0       -3.343609   -0.788648   -2.191318
     25          8           0       -3.608748   -1.089380    1.592181
     26          6           0       -2.760885    0.604851    0.154737
     27          1           0       -6.122676    1.144233   -0.559503
     28          7           0       -1.531236    0.813997   -0.634600
     29          6           0       -2.558299   -0.655306    0.964794
     30          8           0       -1.475420   -1.197395    1.056484
     31          1           0       -3.390190   -1.862535    2.119901
     32          1           0       -5.050372   -0.425877   -2.259875
     33         17           0        0.364285    1.527095    1.996216
     34          1           0        2.946974    1.327650    0.632426
     35          1           0        3.400255   -0.704854   -1.558363
     36          8           0        3.365643   -2.360846    0.455703
     37          1           0        4.164385   -2.272034   -0.064949
     38          1           0       -2.803308    1.400230    0.894136
     39          1           0       -1.659455    0.463782   -1.573190
     40          1           0       -1.358603    1.803349   -0.724641
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548698   0.000000
     3  C    2.566921   1.524524   0.000000
     4  H    2.881634   2.187525   1.084420   0.000000
     5  H    3.490930   2.139172   1.084113   1.744982   0.000000
     6  H    2.831887   2.175055   1.087782   1.766461   1.746748
     7  C    2.515279   1.526645   2.497777   3.462145   2.671879
     8  H    2.775150   2.197469   3.469575   4.338596   3.681560
     9  H    2.793497   2.164258   2.750891   3.780614   3.011859
    10  H    3.457983   2.146651   2.710837   3.688372   2.430110
    11  C    1.514126   2.538443   2.949861   2.686032   3.970969
    12  O    2.380794   3.295794   3.831894   3.397766   4.744694
    13  N    1.473021   2.482820   3.838035   4.137469   4.610418
    14  H    2.051362   2.489840   3.995605   4.474131   4.577186
    15  H    2.052839   3.297934   4.578719   4.901293   5.410814
    16  Cu   2.925615   3.692516   4.797052   4.661487   5.518818
    17  H    6.966232   7.650897   9.027645   9.085378   9.581046
    18  H    8.388618   8.880606  10.091449   9.951870  10.548441
    19  H    8.522193   9.252237  10.379069  10.124533  10.975698
    20  C    8.251940   8.924483  10.149977  10.003652  10.705025
    21  C    6.926410   7.699766   8.983525   8.916017   9.596455
    22  H    7.349920   8.433824   9.578748   9.387811  10.362118
    23  C    7.093824   8.118604   9.375074   9.300430  10.113342
    24  H    6.352593   7.472898   8.747242   8.740266   9.529615
    25  O    6.882303   7.667113   8.583241   8.166668   9.255968
    26  C    5.723433   6.398910   7.608129   7.478426   8.202271
    27  H    9.060470   9.771964  11.050637  10.955791  11.611560
    28  N    4.492919   5.195152   6.518945   6.546036   7.130839
    29  C    5.651622   6.444809   7.442325   7.115127   8.125851
    30  O    4.739598   5.603628   6.478941   6.084978   7.230823
    31  H    7.011106   7.825734   8.600203   8.078909   9.306047
    32  H    8.018138   9.045531  10.345402  10.317885  11.073414
    33  Cl   4.101754   3.917203   4.779417   4.562537   5.077674
    34  H    2.129009   1.087363   2.131691   2.466281   2.477036
    35  H    1.086195   2.163260   2.899350   3.367168   3.838365
    36  O    2.441261   3.239716   3.057929   2.613244   4.106936
    37  H    2.478524   3.145849   2.790457   2.592344   3.835643
    38  H    6.096404   6.528126   7.699420   7.553566   8.171399
    39  H    4.621179   5.517375   6.885209   6.986786   7.566825
    40  H    4.678367   5.128476   6.523985   6.663661   7.009203
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789614   0.000000
     8  H    3.802954   1.085462   0.000000
     9  H    2.599670   1.086572   1.756767   0.000000
    10  H    3.114033   1.084492   1.744214   1.757484   0.000000
    11  C    3.245256   3.866260   4.230179   4.140467   4.670636
    12  O    4.321189   4.656895   4.860022   5.111003   5.399827
    13  N    4.235628   3.049595   2.753645   3.521549   3.986280
    14  H    4.455254   2.608736   2.022520   3.222232   3.456901
    15  H    4.792164   3.665067   3.271441   3.910426   4.680752
    16  Cu   5.451211   4.671503   4.439549   5.353418   5.384967
    17  H    9.670192   7.996393   7.226190   8.694276   8.607508
    18  H   10.890317   9.446132   8.808524  10.288001   9.905190
    19  H   11.098530   9.991733   9.437524  10.744036  10.578815
    20  C   10.872879   9.519000   8.877223  10.282487  10.083944
    21  C    9.633578   8.241828   7.579180   8.938469   8.888463
    22  H   10.084941   9.154251   8.613762   9.692495   9.951092
    23  C    9.888229   8.680948   8.040004   9.230654   9.460707
    24  H    9.175172   7.974993   7.332548   8.437362   8.820247
    25  O    9.278450   8.679634   8.351434   9.392867   9.305047
    26  C    8.319367   7.090823   6.550422   7.848688   7.700068
    27  H   11.740696  10.269870   9.559197  10.999763  10.851426
    28  N    7.166526   5.750638   5.155394   6.464445   6.422580
    29  C    8.126611   7.409135   7.063289   8.115820   8.060283
    30  O    7.115571   6.708118   6.505171   7.353855   7.399810
    31  H    9.266821   8.957552   8.734291   9.634495   9.592179
    32  H   10.834918   9.504984   8.795688  10.027753  10.284346
    33  Cl   5.755960   4.868467   4.765740   5.837792   5.116935
    34  H    3.051154   2.144992   2.521459   3.052264   2.468478
    35  H    2.747887   2.670502   2.971920   2.506817   3.693098
    36  O    3.035024   4.529818   5.094299   4.575843   5.272461
    37  H    2.446063   4.228942   4.890794   4.069040   4.970738
    38  H    8.513152   7.207748   6.684451   8.068472   7.679678
    39  H    7.408708   5.947725   5.280850   6.530691   6.721757
    40  H    7.223009   5.481636   4.782222   6.271669   6.042999
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214710   0.000000
    13  N    2.386352   2.626858   0.000000
    14  H    3.230847   3.489452   1.007364   0.000000
    15  H    2.851449   3.114351   1.009426   1.610410   0.000000
    16  Cu   2.767836   2.013766   2.077854   2.619335   2.592239
    17  H    7.193066   6.456013   5.558435   5.492489   5.477121
    18  H    8.334864   7.368608   7.147522   7.136467   7.304488
    19  H    8.219683   7.165842   7.354515   7.572871   7.386833
    20  C    8.142796   7.174870   6.984397   7.076273   7.006618
    21  C    6.921327   6.055642   5.605767   5.718640   5.544130
    22  H    7.033113   6.125484   6.193280   6.610167   5.914493
    23  C    7.002551   6.190428   5.808643   6.086036   5.504319
    24  H    6.350525   5.671519   5.066565   5.380854   4.632347
    25  O    6.263192   5.110226   5.994316   6.454035   6.142096
    26  C    5.634039   4.716436   4.516588   4.689765   4.670032
    27  H    9.026089   8.102902   7.732434   7.780149   7.660813
    28  N    4.685955   4.002000   3.168617   3.263665   3.311689
    29  C    5.164083   4.069420   4.709431   5.156166   4.886883
    30  O    4.062141   2.924886   4.018748   4.635195   4.251877
    31  H    6.197357   5.008587   6.291870   6.858265   6.454765
    32  H    8.006223   7.238734   6.689365   6.896716   6.312280
    33  Cl   4.047908   3.395193   3.657407   3.681232   4.524500
    34  H    2.818937   3.187698   2.582431   2.483098   3.556035
    35  H    2.126556   3.170412   2.115810   2.610942   2.246861
    36  O    1.299262   2.163168   3.577686   4.397652   3.899926
    37  H    1.895053   2.982780   3.802720   4.522130   4.061879
    38  H    6.040950   5.111041   4.958851   4.999370   5.290273
    39  H    4.904845   4.346447   3.215079   3.347051   3.044292
    40  H    5.115656   4.559259   3.329439   3.113843   3.590077
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.546960   0.000000
    18  H    5.593573   2.470224   0.000000
    19  H    5.655206   3.037713   1.759236   0.000000
    20  C    5.461910   2.115547   1.086036   1.083242   0.000000
    21  C    4.279357   1.087877   2.168683   2.175372   1.524826
    22  H    4.856897   3.047444   3.785204   2.608508   2.785761
    23  C    4.677621   2.131666   3.473532   2.786240   2.524569
    24  H    4.241763   2.508828   4.328811   3.800212   3.485847
    25  O    4.042846   3.944919   3.425132   2.447281   3.034966
    26  C    2.914178   2.088296   2.757226   2.901966   2.555172
    27  H    6.362042   2.413056   1.754978   1.754724   1.085239
    28  N    2.033274   2.552217   4.008103   4.316479   3.836185
    29  C    2.782096   3.441788   3.611596   3.109139   3.285924
    30  O    2.066610   4.353766   4.785112   4.304698   4.482881
    31  H    4.316632   4.872992   4.332982   3.245336   3.949397
    32  H    5.702017   2.442956   3.753563   3.108825   2.756999
    33  Cl   2.413899   5.406032   5.673680   6.211674   5.988060
    34  H    3.237018   7.109629   8.121099   8.591548   8.262850
    35  H    3.833304   7.610488   9.216819   9.291559   9.005443
    36  O    4.008078   8.412107   9.506536   9.270961   9.277522
    37  H    4.649476   8.981776  10.219844  10.049700   9.993585
    38  H    3.303087   2.496533   2.400598   3.038480   2.645042
    39  H    2.560668   2.463410   4.408585   4.555244   4.034283
    40  H    2.560150   2.611386   4.067710   4.758720   4.108673
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171132   0.000000
    23  C    1.525747   1.086204   0.000000
    24  H    2.189298   1.758828   1.086699   0.000000
    25  O    2.920432   2.729039   3.272119   3.804682   0.000000
    26  C    1.541776   2.887892   2.555147   2.790229   2.378137
    27  H    2.143835   3.129015   2.762517   3.757933   3.992318
    28  N    2.513521   3.701206   3.168972   2.876897   3.591303
    29  C    2.591472   2.820176   3.040148   3.255078   1.298259
    30  O    3.623700   3.602782   3.855414   3.769008   2.202210
    31  H    3.843560   3.299108   4.005156   4.443198   0.961261
    32  H    2.149455   1.752255   1.084625   1.746236   4.166156
    33  Cl   5.238246   6.387265   6.181590   6.053642   4.774325
    34  H    7.144205   8.052062   7.736349   7.212745   7.052706
    35  H    7.611646   7.891131   7.618793   6.774021   7.694148
    36  O    8.081516   7.982727   8.052368   7.381910   7.179857
    37  H    8.735607   8.685712   8.685212   7.943038   8.035319
    38  H    2.152313   3.786774   3.468613   3.821405   2.708165
    39  H    2.540563   3.424982   2.760975   2.187930   4.028850
    40  H    2.913786   4.488444   3.816434   3.579083   4.335747
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.478894   0.000000
    28  N    1.476087   4.603913   0.000000
    29  C    1.511698   4.273945   2.402452   0.000000
    30  O    2.390326   5.449002   2.628417   1.214452   0.000000
    31  H    3.216502   4.866861   4.266943   1.866471   2.289020
    32  H    3.483461   2.550754   4.069782   4.081857   4.936978
    33  Cl   3.742762   6.982760   3.320045   3.790541   3.419131
    34  H    5.773238   9.149474   4.682260   5.860940   5.110112
    35  H    6.527610   9.752080   5.242123   6.470947   5.554478
    36  O    6.813244  10.165846   5.936987   6.185559   5.015022
    37  H    7.502273  10.850764   6.502937   6.990613   5.849775
    38  H    1.086802   3.632740   2.073371   2.071292   2.921865
    39  H    2.053967   4.627193   1.009971   2.915758   3.115856
    40  H    2.043551   4.812286   1.008329   3.215346   3.491492
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899247   0.000000
    33  Cl   5.059740   7.158695   0.000000
    34  H    7.249104   8.683191   2.927453   0.000000
    35  H    7.808969   8.484282   5.180129   3.022597   0.000000
    36  O    6.975611   9.052501   5.147564   3.716386   2.607675
    37  H    7.874825   9.650790   5.755219   3.863438   2.295698
    38  H    3.534482   4.281559   3.356236   5.756692   6.995021
    39  H    4.695329   3.572303   4.238728   5.179787   5.192937
    40  H    5.065320   4.577723   3.232294   4.539373   5.443611
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957578   0.000000
    38  H    7.238361   7.934363   0.000000
    39  H    6.111182   6.608827   2.876288   0.000000
    40  H    6.407202   6.895458   2.206834   1.613997   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.832490   -0.079222   -0.984622
      2          6           0       -3.635205   -0.854080    0.089487
      3          6           0       -4.823276   -0.070370    0.635802
      4          1           0       -4.527947    0.831861    1.159946
      5          1           0       -5.359796   -0.690934    1.344568
      6          1           0       -5.525180    0.195059   -0.151692
      7          6           0       -4.111126   -2.186560   -0.483783
      8          1           0       -3.304023   -2.810895   -0.853943
      9          1           0       -4.811269   -2.025813   -1.299012
     10          1           0       -4.619221   -2.751328    0.290169
     11          6           0       -2.510928    1.332526   -0.541741
     12          8           0       -1.441276    1.602315   -0.033235
     13          7           0       -1.536039   -0.733710   -1.230895
     14          1           0       -1.611279   -1.725267   -1.069850
     15          1           0       -1.271608   -0.628846   -2.199410
     16         29           0       -0.075919    0.122114   -0.025453
     17          1           0        3.872546   -1.965824   -0.876907
     18          1           0        5.160211   -1.443947    1.165535
     19          1           0        5.552915    0.144590    0.519592
     20          6           0        5.287786   -0.870990    0.251796
     21          6           0        4.032239   -0.922869   -0.611919
     22          1           0        4.414499    0.919031   -1.695936
     23          6           0        4.201616   -0.125993   -1.901959
     24          1           0        3.325303   -0.171679   -2.542976
     25          8           0        3.596948    1.584139    0.821383
     26          6           0        2.755597   -0.540660    0.163436
     27          1           0        6.118836   -1.301451   -0.297570
     28          7           0        1.525444   -1.046884   -0.476322
     29          6           0        2.547621    0.934898    0.417806
     30          8           0        1.461883    1.464992    0.295050
     31          1           0        3.375152    2.501036    1.006125
     32          1           0        5.033945   -0.524935   -2.471594
     33         17           0       -0.360280   -0.684041    2.232016
     34          1           0       -2.947015   -1.044439    0.909558
     35          1           0       -3.416586   -0.031109   -1.899136
     36          8           0       -3.387001    2.280153   -0.692009
     37          1           0       -4.186355    1.991536   -1.133244
     38          1           0        2.804141   -0.983856    1.154576
     39          1           0        1.649633   -1.090541   -1.477678
     40          1           0        1.358235   -1.993560   -0.172063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6808599      0.1711421      0.1665945
 Leave Link  202 at Tue Jul 20 12:38:48 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.0707276725 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2765
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     201
 GePol: Fraction of low-weight points (<1% of avg)   =       7.27%
 GePol: Cavity surface area                          =    367.806 Ang**2
 GePol: Cavity volume                                =    400.640 Ang**3
 Leave Link  301 at Tue Jul 20 12:38:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.44D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 12:38:49 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 12:38:49 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999337    0.036420    0.000246   -0.000154 Ang=   4.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74855182295    
 Leave Link  401 at Tue Jul 20 12:38:54 2021, MaxMem=  4294967296 cpu:        85.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22935675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.27D-14 for   2756.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.19D-15 for   2268   1334.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.19D-14 for   2756.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-09 for   2355   2319.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.07D-14 for    161.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.95D-15 for   2343    843.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    508.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.25D-16 for   2243    990.
 E= -2905.08965742306    
 DIIS: error= 1.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08965742306     IErMin= 1 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-02 BMatP= 1.90D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.11D-03 MaxDP=2.49D-01              OVMax= 1.27D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  1.01D+00
 E= -2905.09646032108     Delta-E=       -0.006802898021 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09646032108     IErMin= 2 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 1.90D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=3.27D-02 DE=-6.80D-03 OVMax= 3.34D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  1.01D+00  1.06D+00
 E= -2905.09668299555     Delta-E=       -0.000222674462 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09668299555     IErMin= 3 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 4.48D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.477D-01 0.379D+00 0.669D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.477D-01 0.379D+00 0.669D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=9.44D-03 DE=-2.23D-04 OVMax= 1.10D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.08D-05    CP:  1.01D+00  1.05D+00  9.82D-01
 E= -2905.09670322690     Delta-E=       -0.000020231355 Rises=F Damp=F
 DIIS: error= 7.84D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09670322690     IErMin= 4 ErrMin= 7.84D-05
 ErrMax= 7.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-02-0.402D-01 0.304D+00 0.738D+00
 Coeff:     -0.154D-02-0.402D-01 0.304D+00 0.738D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.39D-03 DE=-2.02D-05 OVMax= 5.71D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.01D+00  1.06D+00  1.03D+00  9.57D-01
 E= -2905.09670901548     Delta-E=       -0.000005788575 Rises=F Damp=F
 DIIS: error= 3.33D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09670901548     IErMin= 5 ErrMin= 3.33D-05
 ErrMax= 3.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 2.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-02-0.465D-01 0.953D-01 0.351D+00 0.598D+00
 Coeff:      0.262D-02-0.465D-01 0.953D-01 0.351D+00 0.598D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=1.54D-03 DE=-5.79D-06 OVMax= 3.51D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  1.01D+00  1.05D+00  1.05D+00  9.57D-01  8.86D-01
 E= -2905.09671021331     Delta-E=       -0.000001197831 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09671021331     IErMin= 6 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-07 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.691D-03-0.365D-02-0.223D-01-0.337D-01 0.109D+00 0.950D+00
 Coeff:      0.691D-03-0.365D-02-0.223D-01-0.337D-01 0.109D+00 0.950D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=1.74D-04 DE=-1.20D-06 OVMax= 5.30D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  1.01D+00  1.05D+00  1.06D+00  9.56D-01  9.33D-01
                    CP:  1.34D+00
 E= -2905.09671117402     Delta-E=       -0.000000960712 Rises=F Damp=F
 DIIS: error= 2.88D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09671117402     IErMin= 7 ErrMin= 2.88D-05
 ErrMax= 2.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 6.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-03 0.140D-01-0.392D-01-0.128D+00-0.154D+00 0.385D+00
 Coeff-Com:  0.923D+00
 Coeff:     -0.591D-03 0.140D-01-0.392D-01-0.128D+00-0.154D+00 0.385D+00
 Coeff:      0.923D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=2.62D-04 DE=-9.61D-07 OVMax= 6.00D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.01D+00  1.05D+00  1.06D+00  9.58D-01  1.03D+00
                    CP:  1.59D+00  1.58D+00
 E= -2905.09671212939     Delta-E=       -0.000000955375 Rises=F Damp=F
 DIIS: error= 2.64D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09671212939     IErMin= 8 ErrMin= 2.64D-05
 ErrMax= 2.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 5.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.844D-03 0.102D-01-0.100D-02-0.383D-01-0.174D+00-0.580D+00
 Coeff-Com:  0.463D+00 0.132D+01
 Coeff:     -0.844D-03 0.102D-01-0.100D-02-0.383D-01-0.174D+00-0.580D+00
 Coeff:      0.463D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=4.57D-04 DE=-9.55D-07 OVMax= 1.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.01D+00  1.05D+00  1.06D+00  9.57D-01  1.09D+00
                    CP:  2.01D+00  2.61D+00  2.55D+00
 E= -2905.09671355080     Delta-E=       -0.000001421407 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09671355080     IErMin= 9 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 4.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.120D-01 0.568D-01 0.153D+00 0.726D-01-0.105D+01
 Coeff-Com: -0.941D+00 0.112D+01 0.160D+01
 Coeff:      0.167D-03-0.120D-01 0.568D-01 0.153D+00 0.726D-01-0.105D+01
 Coeff:     -0.941D+00 0.112D+01 0.160D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.34D-06 MaxDP=7.51D-04 DE=-1.42D-06 OVMax= 2.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.11D-06    CP:  1.01D+00  1.05D+00  1.08D+00  9.42D-01  1.16D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2905.09671551491     Delta-E=       -0.000001964106 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09671551491     IErMin=10 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.842D-03-0.160D-01 0.332D-01 0.118D+00 0.186D+00-0.642D-01
 Coeff-Com: -0.935D+00-0.437D+00 0.797D+00 0.132D+01
 Coeff:      0.842D-03-0.160D-01 0.332D-01 0.118D+00 0.186D+00-0.642D-01
 Coeff:     -0.935D+00-0.437D+00 0.797D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.93D-06 MaxDP=6.82D-04 DE=-1.96D-06 OVMax= 1.97D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.01D+00  1.05D+00  1.09D+00  9.24D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
 E= -2905.09671635480     Delta-E=       -0.000000839888 Rises=F Damp=F
 DIIS: error= 4.35D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09671635480     IErMin=11 ErrMin= 4.35D-06
 ErrMax= 4.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-03-0.161D-02-0.301D-02-0.223D-02 0.291D-01 0.197D+00
 Coeff-Com: -0.433D-01-0.306D+00-0.154D+00 0.323D+00 0.961D+00
 Coeff:      0.179D-03-0.161D-02-0.301D-02-0.223D-02 0.291D-01 0.197D+00
 Coeff:     -0.433D-01-0.306D+00-0.154D+00 0.323D+00 0.961D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.31D-04 DE=-8.40D-07 OVMax= 4.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.25D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.35D+00
 E= -2905.09671641109     Delta-E=       -0.000000056294 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09671641109     IErMin=12 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 1.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-04 0.199D-02-0.637D-02-0.199D-01-0.193D-01 0.847D-01
 Coeff-Com:  0.130D+00-0.448D-01-0.185D+00-0.849D-01 0.372D+00 0.772D+00
 Coeff:     -0.676D-04 0.199D-02-0.637D-02-0.199D-01-0.193D-01 0.847D-01
 Coeff:      0.130D+00-0.448D-01-0.185D+00-0.849D-01 0.372D+00 0.772D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=8.83D-05 DE=-5.63D-08 OVMax= 9.36D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.42D+00  1.20D+00
 E= -2905.09671642089     Delta-E=       -0.000000009803 Rises=F Damp=F
 DIIS: error= 3.96D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09671642089     IErMin=13 ErrMin= 3.96D-06
 ErrMax= 3.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 6.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-04 0.654D-03-0.263D-06-0.197D-02-0.102D-01-0.367D-01
 Coeff-Com:  0.189D-01 0.781D-01 0.138D-01-0.882D-01-0.202D+00 0.130D+00
 Coeff-Com:  0.110D+01
 Coeff:     -0.525D-04 0.654D-03-0.263D-06-0.197D-02-0.102D-01-0.367D-01
 Coeff:      0.189D-01 0.781D-01 0.138D-01-0.882D-01-0.202D+00 0.130D+00
 Coeff:      0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=1.80D-05 DE=-9.80D-09 OVMax= 5.59D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.45D+00  1.29D+00  1.41D+00
 E= -2905.09671642931     Delta-E=       -0.000000008419 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09671642931     IErMin=14 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 4.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-04-0.191D-02 0.682D-02 0.203D-01 0.168D-01-0.980D-01
 Coeff-Com: -0.135D+00 0.791D-01 0.191D+00 0.622D-01-0.456D+00-0.778D+00
 Coeff-Com:  0.308D+00 0.178D+01
 Coeff:      0.555D-04-0.191D-02 0.682D-02 0.203D-01 0.168D-01-0.980D-01
 Coeff:     -0.135D+00 0.791D-01 0.191D+00 0.622D-01-0.456D+00-0.778D+00
 Coeff:      0.308D+00 0.178D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.77D-07 MaxDP=4.17D-05 DE=-8.42D-09 OVMax= 1.31D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.48D+00  1.48D+00  2.22D+00  2.52D+00
 E= -2905.09671644404     Delta-E=       -0.000000014727 Rises=F Damp=F
 DIIS: error= 2.54D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09671644404     IErMin=15 ErrMin= 2.54D-06
 ErrMax= 2.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 3.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-04-0.201D-02 0.454D-02 0.152D-01 0.228D-01-0.211D-01
 Coeff-Com: -0.101D+00-0.488D-01 0.111D+00 0.140D+00-0.603D-01-0.699D+00
 Coeff-Com: -0.115D+01 0.120D+01 0.159D+01
 Coeff:      0.963D-04-0.201D-02 0.454D-02 0.152D-01 0.228D-01-0.211D-01
 Coeff:     -0.101D+00-0.488D-01 0.111D+00 0.140D+00-0.603D-01-0.699D+00
 Coeff:     -0.115D+01 0.120D+01 0.159D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.85D-07 MaxDP=6.77D-05 DE=-1.47D-08 OVMax= 2.14D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.24D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.53D+00  1.69D+00  3.00D+00  3.00D+00  2.55D+00
 E= -2905.09671645781     Delta-E=       -0.000000013772 Rises=F Damp=F
 DIIS: error= 9.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09671645781     IErMin=16 ErrMin= 9.03D-07
 ErrMax= 9.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 1.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-05 0.194D-03-0.135D-02-0.367D-02-0.109D-03 0.291D-01
 Coeff-Com:  0.307D-01-0.499D-01-0.384D-01 0.112D-01 0.161D+00 0.853D-01
 Coeff-Com: -0.463D+00-0.340D+00 0.471D+00 0.111D+01
 Coeff:      0.525D-05 0.194D-03-0.135D-02-0.367D-02-0.109D-03 0.291D-01
 Coeff:      0.307D-01-0.499D-01-0.384D-01 0.112D-01 0.161D+00 0.853D-01
 Coeff:     -0.463D+00-0.340D+00 0.471D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=3.35D-05 DE=-1.38D-08 OVMax= 1.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.01D+00  1.05D+00  1.09D+00  9.23D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.57D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00
 E= -2905.09671645997     Delta-E=       -0.000000002163 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09671645997     IErMin=17 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-11 BMatP= 4.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04 0.461D-03-0.140D-02-0.435D-02-0.437D-02 0.150D-01
 Coeff-Com:  0.317D-01-0.104D-01-0.366D-01-0.206D-01 0.752D-01 0.158D+00
 Coeff-Com:  0.296D-01-0.344D+00-0.110D+00 0.422D+00 0.801D+00
 Coeff:     -0.166D-04 0.461D-03-0.140D-02-0.435D-02-0.437D-02 0.150D-01
 Coeff:      0.317D-01-0.104D-01-0.366D-01-0.206D-01 0.752D-01 0.158D+00
 Coeff:      0.296D-01-0.344D+00-0.110D+00 0.422D+00 0.801D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.34D-08 MaxDP=1.39D-05 DE=-2.16D-09 OVMax= 2.06D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.72D-08    CP:  1.01D+00  1.05D+00  1.09D+00  9.23D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.58D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.35D+00
 E= -2905.09671646016     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09671646016     IErMin=18 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 7.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05-0.762D-05 0.129D-03 0.358D-03-0.186D-03-0.390D-02
 Coeff-Com: -0.289D-02 0.703D-02 0.406D-02-0.267D-02-0.219D-01-0.278D-02
 Coeff-Com:  0.874D-01 0.356D-01-0.969D-01-0.182D+00 0.624D-01 0.112D+01
 Coeff:     -0.162D-05-0.762D-05 0.129D-03 0.358D-03-0.186D-03-0.390D-02
 Coeff:     -0.289D-02 0.703D-02 0.406D-02-0.267D-02-0.219D-01-0.278D-02
 Coeff:      0.874D-01 0.356D-01-0.969D-01-0.182D+00 0.624D-01 0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=5.00D-06 DE=-1.86D-10 OVMax= 5.25D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.01D+00  1.05D+00  1.09D+00  9.23D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.58D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.48D+00  1.17D+00
 E= -2905.09671646011     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 6.64D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.09671646016     IErMin=19 ErrMin= 6.64D-08
 ErrMax= 6.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-05-0.594D-04 0.201D-03 0.604D-03 0.571D-03-0.267D-02
 Coeff-Com: -0.362D-02 0.850D-03 0.656D-02 0.164D-02-0.129D-01-0.225D-01
 Coeff-Com:  0.885D-02 0.543D-01 0.158D-02-0.890D-01-0.117D+00 0.150D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.178D-05-0.594D-04 0.201D-03 0.604D-03 0.571D-03-0.267D-02
 Coeff:     -0.362D-02 0.850D-03 0.656D-02 0.164D-02-0.129D-01-0.225D-01
 Coeff:      0.885D-02 0.543D-01 0.158D-02-0.890D-01-0.117D+00 0.150D+00
 Coeff:      0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=1.56D-06 DE= 4.64D-11 OVMax= 1.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.63D-09    CP:  1.01D+00  1.05D+00  1.09D+00  9.23D-01  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.58D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.52D+00  1.27D+00  1.28D+00
 E= -2905.09671646019     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 5.71D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671646019     IErMin=20 ErrMin= 5.71D-08
 ErrMax= 5.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 3.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.970D-06-0.197D-04 0.475D-04 0.147D-03 0.231D-03-0.212D-03
 Coeff-Com: -0.786D-03-0.873D-03 0.135D-02 0.120D-02-0.215D-03-0.752D-02
 Coeff-Com: -0.153D-01 0.111D-01 0.211D-01 0.962D-02-0.510D-01-0.177D+00
 Coeff-Com:  0.317D+00 0.891D+00
 Coeff:      0.970D-06-0.197D-04 0.475D-04 0.147D-03 0.231D-03-0.212D-03
 Coeff:     -0.786D-03-0.873D-03 0.135D-02 0.120D-02-0.215D-03-0.752D-02
 Coeff:     -0.153D-01 0.111D-01 0.211D-01 0.962D-02-0.510D-01-0.177D+00
 Coeff:      0.317D+00 0.891D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.44D-09 MaxDP=7.28D-07 DE=-7.46D-11 OVMax= 7.79D-07

 Error on total polarization charges =  0.01639
 SCF Done:  E(UBHandHLYP) =  -2905.09671646     A.U. after   20 cycles
            NFock= 20  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900684722687D+03 PE=-1.120661282758D+04 EE= 3.234760660765D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 12:48:37 2021, MaxMem=  4294967296 cpu:      9262.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.97136921D+02


 **** Warning!!: The largest beta MO coefficient is  0.96182201D+02

 Leave Link  801 at Tue Jul 20 12:48:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 12:48:38 2021, MaxMem=  4294967296 cpu:        24.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 12:48:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 13:03:08 2021, MaxMem=  4294967296 cpu:     13844.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.43D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 5.66D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 9.24D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.22D-03 4.56D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.34D-05 5.93D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-07 3.14D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-09 2.65D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.71D-11 2.45D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-13 2.12D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.23D-15 4.30D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.29D-16 1.82D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 14:31:26 2021, MaxMem=  4294967296 cpu:     84589.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Jul 20 14:31:46 2021, MaxMem=  4294967296 cpu:       304.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 14:31:46 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 14:41:41 2021, MaxMem=  4294967296 cpu:      9511.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.00352060D-01-1.01441038D+00-5.34801441D+00
 Polarizability= 2.47193215D+02-1.96884303D+00 2.06466812D+02
                 5.22450173D+00 8.58263809D-01 1.98890181D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000039757    0.000022021   -0.000034879
      2        6          -0.000042780   -0.000024861    0.000025187
      3        6          -0.000009713    0.000013848   -0.000015882
      4        1           0.000005493    0.000011211    0.000003241
      5        1          -0.000004568    0.000010314   -0.000001775
      6        1           0.000016286    0.000062223    0.000076813
      7        6          -0.000023681   -0.000018007    0.000022005
      8        1           0.000015766   -0.000000210   -0.000002028
      9        1           0.000012259    0.000006798    0.000010977
     10        1           0.000001545    0.000004964    0.000004841
     11        6           0.000043155    0.000049488    0.000020884
     12        8          -0.000010066   -0.000097710   -0.000099594
     13        7          -0.000025971   -0.000037151   -0.000050690
     14        1          -0.000033214    0.000022877    0.000023373
     15        1          -0.000053217    0.000006348   -0.000012978
     16       29           0.000064062    0.000069146    0.000083987
     17        1           0.000026313    0.000010883    0.000009400
     18        1           0.000000728   -0.000003296    0.000005571
     19        1           0.000000514   -0.000004046    0.000001256
     20        6          -0.000000083    0.000000999    0.000007015
     21        6           0.000001782   -0.000025576   -0.000010177
     22        1          -0.000013353   -0.000022360   -0.000018665
     23        6          -0.000019247   -0.000014854   -0.000010882
     24        1           0.000029029    0.000035012    0.000044732
     25        8           0.000006711    0.000033917    0.000013538
     26        6          -0.000009072    0.000031020    0.000015106
     27        1           0.000000305   -0.000003897    0.000003847
     28        7           0.000015853    0.000124168   -0.000014562
     29        6           0.000018994   -0.000056422    0.000011395
     30        8          -0.000025018    0.000010792   -0.000001794
     31        1          -0.000001920   -0.000028205   -0.000017116
     32        1          -0.000000005   -0.000000232   -0.000000484
     33       17          -0.000017448   -0.000023460   -0.000024222
     34        1           0.000016080   -0.000013924    0.000014335
     35        1           0.000041296   -0.000022046   -0.000080055
     36        8          -0.000021905   -0.000018911   -0.000049042
     37        1          -0.000041428   -0.000035518    0.000016251
     38        1           0.000016269   -0.000033118    0.000005184
     39        1           0.000022065   -0.000062325    0.000015549
     40        1          -0.000041571    0.000020101    0.000010340
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000124168 RMS     0.000032454
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 14:41:41 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000208540 RMS     0.000038242
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38242D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.35D-05 DEPred=-1.09D-04 R= 8.57D-01
 TightC=F SS=  1.41D+00  RLast= 2.17D-01 DXNew= 3.5676D-01 6.4980D-01
 Trust test= 8.57D-01 RLast= 2.17D-01 DXMaxT set to 3.57D-01
 ITU=  1 -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00034   0.00057   0.00157   0.00182   0.00210
     Eigenvalues ---    0.00239   0.00299   0.00319   0.00415   0.00522
     Eigenvalues ---    0.00675   0.00887   0.01298   0.01409   0.01628
     Eigenvalues ---    0.01739   0.01998   0.02589   0.02896   0.03353
     Eigenvalues ---    0.03472   0.03601   0.03638   0.03785   0.03833
     Eigenvalues ---    0.04069   0.04211   0.04355   0.04435   0.04551
     Eigenvalues ---    0.04577   0.04709   0.04735   0.04769   0.04781
     Eigenvalues ---    0.04845   0.04876   0.04939   0.04948   0.04971
     Eigenvalues ---    0.04996   0.05076   0.05226   0.05342   0.05511
     Eigenvalues ---    0.05745   0.05880   0.06148   0.06700   0.07576
     Eigenvalues ---    0.07946   0.10042   0.12167   0.12621   0.12684
     Eigenvalues ---    0.12827   0.13022   0.13041   0.13061   0.13557
     Eigenvalues ---    0.14364   0.14503   0.15100   0.15202   0.15612
     Eigenvalues ---    0.15701   0.16101   0.16709   0.17446   0.17583
     Eigenvalues ---    0.18719   0.19196   0.19513   0.20246   0.21183
     Eigenvalues ---    0.22442   0.23766   0.24572   0.27451   0.27514
     Eigenvalues ---    0.30050   0.30524   0.31092   0.31156   0.31708
     Eigenvalues ---    0.31746   0.33353   0.34322   0.34808   0.34925
     Eigenvalues ---    0.35016   0.35051   0.35175   0.35190   0.35319
     Eigenvalues ---    0.35323   0.35459   0.35498   0.35765   0.36116
     Eigenvalues ---    0.36204   0.36228   0.36378   0.37312   0.46875
     Eigenvalues ---    0.46983   0.47538   0.47877   0.49661   0.50307
     Eigenvalues ---    0.54978   0.55760   0.81619   0.82145
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8
 RFO step:  Lambda=-1.62312961D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.72D-04 SmlDif=  1.00D-05
 RMS Error=  0.2885987469D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90660    0.16808   -0.07039   -0.00429
 Iteration  1 RMS(Cart)=  0.02095211 RMS(Int)=  0.00015487
 Iteration  2 RMS(Cart)=  0.00024937 RMS(Int)=  0.00000642
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000642
 ITry= 1 IFail=0 DXMaxC= 9.45D-02 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92662   0.00007   0.00026   0.00039   0.00065   2.92727
    R2        2.86128   0.00004  -0.00032   0.00010  -0.00022   2.86107
    R3        2.78361   0.00008   0.00015   0.00043   0.00058   2.78419
    R4        2.05261   0.00009   0.00001   0.00014   0.00015   2.05276
    R5        2.88093   0.00000  -0.00011  -0.00010  -0.00021   2.88072
    R6        2.88494  -0.00003  -0.00009   0.00014   0.00006   2.88500
    R7        2.05482  -0.00001  -0.00009   0.00006  -0.00002   2.05480
    R8        2.04926  -0.00001   0.00006   0.00005   0.00012   2.04937
    R9        2.04868   0.00001   0.00006   0.00009   0.00015   2.04882
   R10        2.05561  -0.00007  -0.00030   0.00004  -0.00026   2.05535
   R11        2.05123  -0.00001   0.00005   0.00000   0.00005   2.05128
   R12        2.05332   0.00000   0.00001   0.00007   0.00008   2.05341
   R13        2.04939   0.00000   0.00002   0.00002   0.00004   2.04943
   R14        2.29547  -0.00004   0.00006  -0.00013  -0.00007   2.29540
   R15        2.45525  -0.00001  -0.00007   0.00008   0.00001   2.45526
   R16        3.80547  -0.00002   0.00061  -0.00092  -0.00031   3.80516
   R17        1.90364   0.00001   0.00004   0.00012   0.00016   1.90380
   R18        1.90754   0.00002   0.00002  -0.00010  -0.00008   1.90746
   R19        3.92657   0.00000   0.00003  -0.00051  -0.00048   3.92610
   R20        3.84233  -0.00001   0.00026   0.00137   0.00162   3.84396
   R21        3.90533   0.00001  -0.00101  -0.00319  -0.00419   3.90114
   R22        4.56161  -0.00003   0.00156   0.00027   0.00183   4.56344
   R23        2.05579   0.00001   0.00000  -0.00002  -0.00002   2.05577
   R24        2.05231   0.00000   0.00002  -0.00007  -0.00004   2.05227
   R25        2.04703   0.00000   0.00002  -0.00002   0.00000   2.04703
   R26        2.88150   0.00000   0.00001  -0.00016  -0.00015   2.88135
   R27        2.05081   0.00000   0.00000   0.00002   0.00001   2.05082
   R28        2.88324   0.00000   0.00003   0.00001   0.00005   2.88329
   R29        2.91353  -0.00003   0.00006   0.00036   0.00042   2.91395
   R30        2.05263   0.00001   0.00003   0.00004   0.00007   2.05270
   R31        2.05356  -0.00001  -0.00001   0.00001   0.00000   2.05357
   R32        2.04964   0.00000   0.00000  -0.00003  -0.00004   2.04961
   R33        2.45335  -0.00001  -0.00003   0.00000  -0.00003   2.45332
   R34        1.81652   0.00001  -0.00001   0.00002   0.00002   1.81654
   R35        2.78940  -0.00001   0.00002   0.00021   0.00022   2.78962
   R36        2.85670   0.00000  -0.00001  -0.00025  -0.00026   2.85644
   R37        2.05376  -0.00002  -0.00002  -0.00023  -0.00025   2.05351
   R38        1.90857   0.00001   0.00000  -0.00009  -0.00009   1.90848
   R39        1.90547   0.00001  -0.00001  -0.00003  -0.00004   1.90542
   R40        2.29498  -0.00003   0.00002  -0.00004  -0.00001   2.29497
   R41        1.80956  -0.00005   0.00006  -0.00019  -0.00013   1.80943
    A1        1.95380   0.00006  -0.00028   0.00324   0.00296   1.95676
    A2        1.92819  -0.00015  -0.00126  -0.00171  -0.00298   1.92521
    A3        1.90432   0.00008   0.00088   0.00070   0.00158   1.90590
    A4        1.85070   0.00001  -0.00006   0.00085   0.00081   1.85150
    A5        1.89565  -0.00004   0.00064  -0.00262  -0.00199   1.89367
    A6        1.93072   0.00004   0.00008  -0.00050  -0.00042   1.93030
    A7        1.97715   0.00021   0.00180   0.00366   0.00547   1.98261
    A8        1.91542  -0.00008  -0.00046  -0.00112  -0.00158   1.91384
    A9        1.85732  -0.00005  -0.00108  -0.00159  -0.00267   1.85465
   A10        1.91804  -0.00007   0.00069  -0.00060   0.00009   1.91813
   A11        1.88910  -0.00007  -0.00113  -0.00177  -0.00291   1.88619
   A12        1.90467   0.00007   0.00006   0.00138   0.00143   1.90610
   A13        1.96999   0.00000  -0.00019  -0.00001  -0.00020   1.96979
   A14        1.90254  -0.00004  -0.00056  -0.00093  -0.00148   1.90106
   A15        1.94859   0.00010   0.00097   0.00117   0.00214   1.95073
   A16        1.87028   0.00000   0.00017  -0.00004   0.00013   1.87041
   A17        1.89930  -0.00002  -0.00042   0.00038  -0.00004   1.89926
   A18        1.86883  -0.00004  -0.00001  -0.00066  -0.00066   1.86817
   A19        1.98044   0.00002  -0.00049   0.00038  -0.00012   1.98032
   A20        1.93209  -0.00001  -0.00016  -0.00127  -0.00144   1.93066
   A21        1.90986   0.00000   0.00036   0.00067   0.00103   1.91089
   A22        1.88426   0.00000  -0.00009  -0.00077  -0.00086   1.88340
   A23        1.86732   0.00000   0.00043   0.00121   0.00164   1.86896
   A24        1.88661   0.00000  -0.00001  -0.00017  -0.00018   1.88643
   A25        2.11361  -0.00002  -0.00025   0.00118   0.00094   2.11455
   A26        2.09788   0.00011  -0.00002  -0.00070  -0.00072   2.09715
   A27        2.07167  -0.00009   0.00026  -0.00047  -0.00021   2.07146
   A28        2.02129   0.00002  -0.00049   0.00024  -0.00025   2.02104
   A29        1.92291   0.00003  -0.00013   0.00038   0.00024   1.92315
   A30        1.92284   0.00004   0.00027   0.00104   0.00131   1.92414
   A31        1.91609  -0.00005  -0.00064   0.00090   0.00026   1.91636
   A32        1.84960   0.00000  -0.00006   0.00083   0.00078   1.85038
   A33        1.94460  -0.00003  -0.00010  -0.00454  -0.00465   1.93995
   A34        1.90684   0.00001   0.00070   0.00142   0.00212   1.90896
   A35        1.39394   0.00001   0.00022   0.00034   0.00056   1.39450
   A36        1.59829  -0.00002  -0.00004  -0.00063  -0.00066   1.59763
   A37        1.74084   0.00003   0.00183   0.00042   0.00225   1.74309
   A38        1.75991  -0.00002   0.00023  -0.00059  -0.00036   1.75955
   A39        1.89886   0.00002  -0.00145  -0.00489  -0.00634   1.89252
   A40        1.39177   0.00001   0.00017   0.00096   0.00111   1.39288
   A41        1.67915  -0.00001  -0.00059   0.00188   0.00129   1.68044
   A42        1.73111  -0.00002  -0.00263   0.00126  -0.00138   1.72973
   A43        1.89164   0.00000  -0.00001   0.00004   0.00003   1.89167
   A44        1.94110   0.00000   0.00000  -0.00005  -0.00005   1.94105
   A45        1.88242   0.00000  -0.00002   0.00012   0.00010   1.88252
   A46        1.95354   0.00000   0.00002   0.00002   0.00004   1.95357
   A47        1.88556   0.00000  -0.00001  -0.00001  -0.00002   1.88554
   A48        1.90743   0.00000   0.00001  -0.00011  -0.00010   1.90733
   A49        1.86655  -0.00001   0.00003   0.00012   0.00015   1.86670
   A50        1.88711   0.00001  -0.00003   0.00038   0.00036   1.88746
   A51        1.81173  -0.00001   0.00001  -0.00008  -0.00006   1.81167
   A52        1.94954   0.00002   0.00002   0.00004   0.00006   1.94960
   A53        1.96981   0.00004  -0.00013   0.00055   0.00042   1.97023
   A54        1.96888  -0.00006   0.00010  -0.00097  -0.00087   1.96801
   A55        1.94322   0.00005   0.00008  -0.00017  -0.00008   1.94313
   A56        1.96846  -0.00009  -0.00007  -0.00009  -0.00016   1.96831
   A57        1.91467   0.00002  -0.00004   0.00032   0.00028   1.91495
   A58        1.88638   0.00001   0.00000  -0.00016  -0.00015   1.88623
   A59        1.87873  -0.00002  -0.00007  -0.00001  -0.00007   1.87865
   A60        1.86875   0.00003   0.00009   0.00010   0.00020   1.86894
   A61        1.92864   0.00000   0.00006   0.00002   0.00008   1.92872
   A62        1.96827  -0.00005   0.00014  -0.00112  -0.00096   1.96732
   A63        2.02697  -0.00002  -0.00033  -0.00186  -0.00218   2.02479
   A64        1.89711   0.00004   0.00007   0.00016   0.00023   1.89734
   A65        1.86819   0.00004   0.00010   0.00079   0.00085   1.86904
   A66        1.86778  -0.00001  -0.00012   0.00138   0.00126   1.86904
   A67        1.82424  -0.00001   0.00014   0.00106   0.00121   1.82544
   A68        1.94236  -0.00003  -0.00041   0.00242   0.00197   1.94433
   A69        1.91936  -0.00004   0.00006  -0.00233  -0.00226   1.91711
   A70        1.92012   0.00005   0.00022   0.00031   0.00054   1.92066
   A71        1.91991   0.00002   0.00032  -0.00099  -0.00066   1.91925
   A72        1.90646  -0.00002  -0.00019   0.00051   0.00033   1.90680
   A73        1.85353   0.00001   0.00002  -0.00002  -0.00001   1.85352
   A74        2.01445  -0.00001  -0.00009  -0.00051  -0.00059   2.01386
   A75        2.13617   0.00003   0.00000  -0.00011  -0.00010   2.13608
   A76        2.13181  -0.00002   0.00010   0.00063   0.00071   2.13252
   A77        1.97937   0.00000  -0.00026   0.00208   0.00181   1.98118
   A78        1.97832   0.00005   0.00005  -0.00012  -0.00008   1.97824
   A79        3.15385   0.00000   0.00045  -0.00025   0.00020   3.15405
   A80        2.99223  -0.00001   0.00018  -0.00029  -0.00010   2.99213
   A81        2.83807  -0.00002  -0.00129  -0.00179  -0.00309   2.83498
   A82        3.61531   0.00000  -0.00428  -0.00383  -0.00812   3.60719
    D1        0.84370   0.00000  -0.01060  -0.02025  -0.03085   0.81285
    D2        2.99456   0.00000  -0.00875  -0.01927  -0.02802   2.96653
    D3       -1.22998   0.00000  -0.00953  -0.01913  -0.02865  -1.25863
    D4        2.90196  -0.00005  -0.01166  -0.01825  -0.02991   2.87205
    D5       -1.23037  -0.00005  -0.00982  -0.01727  -0.02709  -1.25745
    D6        0.82828  -0.00005  -0.01059  -0.01712  -0.02772   0.80056
    D7       -1.25505  -0.00004  -0.01180  -0.01951  -0.03131  -1.28636
    D8        0.89581  -0.00005  -0.00996  -0.01853  -0.02849   0.86732
    D9        2.95446  -0.00004  -0.01073  -0.01838  -0.02911   2.92534
   D10        1.67697  -0.00015  -0.00596   0.01082   0.00486   1.68183
   D11       -1.45535  -0.00014  -0.00541   0.00858   0.00318  -1.45217
   D12       -0.42698  -0.00001  -0.00423   0.01052   0.00629  -0.42068
   D13        2.72389   0.00000  -0.00368   0.00828   0.00461   2.72850
   D14       -2.50242  -0.00004  -0.00462   0.01199   0.00737  -2.49505
   D15        0.64844  -0.00004  -0.00406   0.00976   0.00569   0.65413
   D16        0.52088   0.00000   0.00248  -0.01464  -0.01216   0.50871
   D17        2.55545   0.00003   0.00249  -0.01278  -0.01029   2.54516
   D18       -1.62701   0.00004   0.00312  -0.00979  -0.00666  -1.63368
   D19        2.64135  -0.00001   0.00140  -0.01117  -0.00978   2.63157
   D20       -1.60726   0.00003   0.00141  -0.00931  -0.00791  -1.61517
   D21        0.49346   0.00004   0.00204  -0.00632  -0.00428   0.48918
   D22       -1.58966  -0.00003   0.00216  -0.01406  -0.01190  -1.60156
   D23        0.44491   0.00001   0.00217  -0.01220  -0.01003   0.43489
   D24        2.54564   0.00002   0.00280  -0.00921  -0.00640   2.53924
   D25       -1.11067  -0.00003   0.00503   0.00283   0.00786  -1.10281
   D26        3.09652   0.00000   0.00530   0.00352   0.00882   3.10534
   D27        1.03548   0.00002   0.00507   0.00421   0.00929   1.04477
   D28        3.02311  -0.00001   0.00380   0.00213   0.00594   3.02904
   D29        0.94711   0.00001   0.00408   0.00282   0.00690   0.95401
   D30       -1.11393   0.00003   0.00385   0.00352   0.00737  -1.10656
   D31        0.94459  -0.00001   0.00402   0.00188   0.00589   0.95048
   D32       -1.13141   0.00002   0.00429   0.00256   0.00685  -1.12456
   D33        3.09074   0.00003   0.00406   0.00326   0.00732   3.09805
   D34        0.99693  -0.00009  -0.00517  -0.01922  -0.02439   0.97254
   D35       -1.12476  -0.00008  -0.00458  -0.01754  -0.02212  -1.14688
   D36        3.08087  -0.00007  -0.00469  -0.01697  -0.02166   3.05921
   D37       -3.10100   0.00007  -0.00271  -0.01577  -0.01848  -3.11948
   D38        1.06049   0.00007  -0.00212  -0.01410  -0.01622   1.04428
   D39       -1.01706   0.00008  -0.00224  -0.01352  -0.01576  -1.03282
   D40       -1.03206  -0.00002  -0.00365  -0.01745  -0.02110  -1.05316
   D41        3.12944  -0.00002  -0.00306  -0.01578  -0.01884   3.11060
   D42        1.05189   0.00000  -0.00317  -0.01521  -0.01838   1.03351
   D43        0.12176  -0.00004   0.00409  -0.00918  -0.00509   0.11667
   D44       -3.02896  -0.00004   0.00354  -0.00698  -0.00344  -3.03240
   D45       -0.05159  -0.00002  -0.00297   0.00463   0.00166  -0.04993
   D46        3.09905  -0.00001  -0.00243   0.00244   0.00002   3.09907
   D47        0.14783   0.00005  -0.00201   0.00381   0.00179   0.14963
   D48        2.81571   0.00005   0.00227   0.00764   0.00991   2.82562
   D49       -1.72914   0.00003  -0.00032   0.00883   0.00851  -1.72063
   D50        3.11006   0.00002   0.00250  -0.00535  -0.00286   3.10720
   D51        1.06107   0.00004   0.00252  -0.00344  -0.00092   1.06015
   D52       -0.97394   0.00002   0.00274  -0.00240   0.00032  -0.97362
   D53       -0.37143  -0.00004  -0.00024   0.00207   0.00183  -0.36960
   D54        3.07369  -0.00002   0.00105   0.00386   0.00492   3.07860
   D55        1.32042  -0.00001   0.00198   0.00330   0.00528   1.32570
   D56       -2.50648  -0.00003   0.00043   0.00402   0.00446  -2.50203
   D57        0.93863   0.00000   0.00172   0.00581   0.00755   0.94618
   D58       -0.81464   0.00001   0.00265   0.00526   0.00791  -0.80673
   D59        1.73898  -0.00001   0.00013   0.00481   0.00494   1.74391
   D60       -1.09910   0.00001   0.00142   0.00660   0.00803  -1.09107
   D61       -2.85236   0.00002   0.00235   0.00604   0.00839  -2.84397
   D62        2.88107  -0.00002  -0.00214   0.01235   0.01019   2.89126
   D63        0.57473   0.00001   0.00069   0.01723   0.01789   0.59262
   D64       -1.40605   0.00002  -0.00088   0.01517   0.01428  -1.39177
   D65        3.03618  -0.00002   0.00474  -0.00827  -0.00353   3.03264
   D66        0.90417  -0.00001   0.00456  -0.00704  -0.00247   0.90170
   D67       -1.13148  -0.00003   0.00437  -0.00582  -0.00144  -1.13292
   D68        0.39702  -0.00002   0.00057  -0.01193  -0.01138   0.38564
   D69       -1.73499   0.00000   0.00039  -0.01070  -0.01032  -1.74531
   D70        2.51255  -0.00002   0.00020  -0.00948  -0.00929   2.50326
   D71       -1.31777   0.00000   0.00314  -0.01298  -0.00985  -1.32762
   D72        2.83341   0.00001   0.00296  -0.01175  -0.00879   2.82462
   D73        0.79776  -0.00001   0.00277  -0.01053  -0.00776   0.79000
   D74        3.09764   0.00002  -0.00030   0.01046   0.01017   3.10781
   D75       -0.30296   0.00000  -0.00186   0.00821   0.00635  -0.29661
   D76        1.35000   0.00000  -0.00200   0.01007   0.00807   1.35807
   D77       -1.07585   0.00001   0.00061   0.00056   0.00117  -1.07468
   D78       -3.13734  -0.00001   0.00062  -0.00001   0.00061  -3.13672
   D79        0.90557   0.00001   0.00058   0.00082   0.00140   0.90697
   D80        3.08855   0.00001   0.00061   0.00053   0.00114   3.08968
   D81        1.02706  -0.00001   0.00062  -0.00004   0.00058   1.02764
   D82       -1.21322   0.00001   0.00058   0.00079   0.00137  -1.21185
   D83        1.00052   0.00001   0.00060   0.00060   0.00120   1.00172
   D84       -1.06097  -0.00001   0.00061   0.00003   0.00064  -1.06033
   D85        2.98194   0.00001   0.00057   0.00086   0.00143   2.98337
   D86       -3.09184  -0.00002   0.00010   0.00082   0.00091  -3.09093
   D87        1.06723   0.00000   0.00008   0.00121   0.00129   1.06851
   D88       -1.01409   0.00000   0.00003   0.00091   0.00095  -1.01314
   D89       -1.04269  -0.00001   0.00012   0.00123   0.00135  -1.04135
   D90        3.11638   0.00001   0.00011   0.00161   0.00172   3.11810
   D91        1.03506   0.00001   0.00006   0.00132   0.00139   1.03645
   D92        1.19808   0.00002   0.00004   0.00121   0.00125   1.19933
   D93       -0.92603   0.00003   0.00002   0.00159   0.00162  -0.92441
   D94       -3.00735   0.00003  -0.00002   0.00130   0.00128  -3.00606
   D95       -0.75994   0.00001   0.00080   0.00048   0.00127  -0.75867
   D96       -2.92512   0.00002   0.00082   0.00191   0.00274  -2.92239
   D97        1.30824   0.00000   0.00079   0.00161   0.00241   1.31065
   D98       -2.77447   0.00001   0.00082   0.00012   0.00093  -2.77354
   D99        1.34353   0.00001   0.00084   0.00156   0.00240   1.34593
   D100      -0.70629   0.00000   0.00082   0.00125   0.00207  -0.70422
   D101       1.27854   0.00000   0.00082   0.00042   0.00123   1.27977
   D102      -0.88665   0.00000   0.00084   0.00185   0.00270  -0.88395
   D103      -2.93646  -0.00001   0.00082   0.00155   0.00237  -2.93409
   D104      -3.08847  -0.00002  -0.00011  -0.00162  -0.00173  -3.09020
   D105       0.01206  -0.00001   0.00008  -0.00102  -0.00094   0.01112
   D106      -2.67076   0.00004   0.00082   0.01616   0.01698  -2.65378
   D107      -0.53907  -0.00001   0.00084   0.01415   0.01499  -0.52407
   D108       1.48893   0.00001   0.00093   0.01386   0.01480   1.50373
   D109      -0.42052   0.00002   0.00057   0.01353   0.01410  -0.40641
   D110       1.71118  -0.00003   0.00059   0.01153   0.01212   1.72329
   D111      -2.54401  -0.00002   0.00069   0.01123   0.01192  -2.53209
   D112       1.52719   0.00002   0.00072   0.01572   0.01643   1.54362
   D113      -2.62430  -0.00003   0.00074   0.01371   0.01445  -2.60986
   D114      -0.59631  -0.00001   0.00083   0.01342   0.01425  -0.58206
   D115      -0.77716  -0.00004  -0.00199  -0.00906  -0.01105  -0.78822
   D116       2.40538  -0.00005  -0.00218  -0.00964  -0.01182   2.39356
   D117      -2.99317   0.00000  -0.00202  -0.00683  -0.00885  -3.00202
   D118       0.18937  -0.00001  -0.00221  -0.00741  -0.00962   0.17976
   D119       1.31255  -0.00001  -0.00199  -0.00917  -0.01116   1.30139
   D120      -1.78809  -0.00002  -0.00218  -0.00975  -0.01193  -1.80002
   D121      -2.95726  -0.00001   0.00264  -0.00294  -0.00031  -2.95757
   D122       0.14053   0.00000   0.00284  -0.00233   0.00050   0.14103
         Item               Value     Threshold  Converged?
 Maximum Force            0.000209     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.094498     0.001800     NO 
 RMS     Displacement     0.020947     0.001200     NO 
 Predicted change in Energy=-8.068447D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 14:41:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.814274   -0.292442   -0.745428
      2          6           0        3.632459    0.829170   -0.058336
      3          6           0        4.799008    0.310572    0.774764
      4          1           0        4.480303   -0.305322    1.608554
      5          1           0        5.338391    1.155140    1.188574
      6          1           0        5.505916   -0.254339    0.171334
      7          6           0        4.141377    1.811552   -1.110317
      8          1           0        3.352406    2.234554   -1.724225
      9          1           0        4.856182    1.328474   -1.770940
     10          1           0        4.642068    2.639305   -0.620116
     11          6           0        2.488347   -1.424465    0.205639
     12          8           0        1.420442   -1.472885    0.782415
     13          7           0        1.519820    0.232611   -1.213836
     14          1           0        1.601625    1.211900   -1.435774
     15          1           0        1.246627   -0.225354   -2.070859
     16         29           0        0.064596   -0.088986    0.233688
     17          1           0       -3.881600    1.509997   -1.357190
     18          1           0       -5.176037    1.831483    0.721485
     19          1           0       -5.563431    0.115729    0.753609
     20          6           0       -5.299336    0.944165    0.107575
     21          6           0       -4.040952    0.655176   -0.703480
     22          1           0       -4.417665   -1.465682   -0.975163
     23          6           0       -4.204462   -0.585999   -1.575678
     24          1           0       -3.325255   -0.794827   -2.179254
     25          8           0       -3.605721   -1.081211    1.605444
     26          6           0       -2.765994    0.611805    0.162750
     27          1           0       -6.129265    1.120317   -0.569143
     28          7           0       -1.535331    0.829917   -0.622787
     29          6           0       -2.558056   -0.646709    0.973751
     30          8           0       -1.474364   -1.187734    1.061980
     31          1           0       -3.384705   -1.854171    2.132440
     32          1           0       -5.034501   -0.445894   -2.259619
     33         17           0        0.378940    1.523255    2.003847
     34          1           0        2.944286    1.343418    0.608221
     35          1           0        3.386863   -0.694470   -1.576395
     36          8           0        3.358998   -2.363483    0.425423
     37          1           0        4.157112   -2.270349   -0.095315
     38          1           0       -2.818864    1.407527    0.900911
     39          1           0       -1.662623    0.489030   -1.564881
     40          1           0       -1.363148    1.820184   -0.702830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549044   0.000000
     3  C    2.571727   1.524413   0.000000
     4  H    2.883930   2.187335   1.084483   0.000000
     5  H    3.493856   2.138047   1.084190   1.745178   0.000000
     6  H    2.843738   2.176369   1.087645   1.766375   1.746274
     7  C    2.514187   1.526675   2.497789   3.462410   2.673690
     8  H    2.762850   2.197435   3.469771   4.339417   3.686960
     9  H    2.801506   2.163288   2.742263   3.772473   3.003547
    10  H    3.457120   2.147439   2.719066   3.696480   2.441100
    11  C    1.514012   2.541171   2.945066   2.681146   3.967780
    12  O    2.381285   3.301415   3.820403   3.377641   4.735166
    13  N    1.473329   2.480788   3.835842   4.125497   4.604793
    14  H    2.051862   2.483567   3.990254   4.456084   4.566601
    15  H    2.053967   3.294611   4.583033   4.899095   5.410378
    16  Cu   2.925883   3.695664   4.781952   4.629852   5.502051
    17  H    6.961161   7.655823   9.018691   9.056072   9.571576
    18  H    8.396902   8.899571  10.090467   9.929640  10.546507
    19  H    8.520543   9.259193  10.364292  10.088846  10.959894
    20  C    8.251513   8.934076  10.140174   9.972738  10.694592
    21  C    6.920539   7.702450   8.969328   8.881433   9.581331
    22  H    7.330089   8.420892   9.548004   9.337873  10.331074
    23  C    7.073764   8.106933   9.348309   9.254364  10.086560
    24  H    6.324718   7.452882   8.715031   8.689870   9.497547
    25  O    6.882230   7.668701   8.559588   8.123165   9.228878
    26  C    5.725543   6.405961   7.595693   7.445824   8.187098
    27  H    9.056150   9.779415  11.040331  10.924182  11.601634
    28  N    4.493750   5.198525   6.507435   6.515789   7.115817
    29  C    5.651815   6.447162   7.421750   7.075170   8.102264
    30  O    4.739271   5.603807   6.456207   6.044457   7.205464
    31  H    7.010596   7.825625   8.573362   8.033165   9.275733
    32  H    7.994972   9.032587  10.318799  10.272002  11.047634
    33  Cl   4.097087   3.914044   4.745339   4.507897   5.039477
    34  H    2.127277   1.087351   2.129437   2.465433   2.470627
    35  H    1.086274   2.164786   2.920995   3.389830   3.856757
    36  O    2.440661   3.240654   3.057161   2.625481   4.108662
    37  H    2.477494   3.143826   2.798253   2.620869   3.844186
    38  H    6.110039   6.547842   7.697480   7.530768   8.166227
    39  H    4.617879   5.515729   6.874479   6.959686   7.552444
    40  H    4.681437   5.133573   6.514168   6.633717   6.995021
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.787921   0.000000
     8  H    3.798071   1.085490   0.000000
     9  H    2.588413   1.086616   1.756277   0.000000
    10  H    3.121827   1.084511   1.745311   1.757419   0.000000
    11  C    3.236680   3.864719   4.226037   4.134269   4.672752
    12  O    4.306898   4.666203   4.874508   5.115813   5.408888
    13  N    4.247915   3.062079   2.761637   3.555643   3.986617
    14  H    4.469468   2.629799   2.047989   3.273846   3.456455
    15  H    4.813503   3.667588   3.256624   3.941220   4.673322
    16  Cu   5.444189   4.694522   4.476824   5.383960   5.396832
    17  H    9.673403   8.032436   7.279459   8.749456   8.629689
    18  H   10.897589   9.495794   8.881346  10.349427   9.942216
    19  H   11.090827  10.026631   9.493220  10.789459  10.602253
    20  C   10.871704   9.558382   8.937182  10.334944  10.111110
    21  C    9.629913   8.273647   7.628768   8.986201   8.907220
    22  H   10.062767   9.166009   8.638683   9.718272   9.952675
    23  C    9.871854   8.695851   8.067455   9.262754   9.464501
    24  H    9.154615   7.980378   7.346792   8.462331   8.814897
    25  O    9.260795   8.704077   8.396221   9.423925   9.317799
    26  C    8.317138   7.125438   6.605210   7.896224   7.720299
    27  H   11.739482  10.308092   9.616539  11.052950  10.878030
    28  N    7.168361   5.781548   5.203474   6.512930   6.436936
    29  C    8.113290   7.434298   7.107342   8.148964   8.073418
    30  O    7.098506   6.726896   6.540084   7.377842   7.408537
    31  H    9.243838   8.977466   8.773836   9.658044   9.601925
    32  H   10.818808   9.519122   8.821091  10.060457  10.287974
    33  Cl   5.727463   4.892552   4.821407   5.859408   5.128841
    34  H    3.050516   2.146054   2.530018   3.052209   2.463859
    35  H    2.781845   2.658320   2.932955   2.507798   3.688369
    36  O    3.020315   4.516805   5.075724   4.549298   5.269469
    37  H    2.440219   4.206232   4.857473   4.030873   4.961380
    38  H    8.520332   7.256254   6.757210   8.127200   7.713385
    39  H    7.413164   5.970101   5.312509   6.575861   6.727956
    40  H    7.228544   5.519594   4.842664   6.329511   6.061388
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214675   0.000000
    13  N    2.387228   2.627473   0.000000
    14  H    3.229695   3.487300   1.007450   0.000000
    15  H    2.856952   3.118929   1.009383   1.610917   0.000000
    16  Cu   2.767464   2.013603   2.077602   2.615696   2.593594
    17  H    7.185382   6.448810   5.552261   5.491884   5.460721
    18  H    8.343265   7.378083   7.150970   7.139633   7.299204
    19  H    8.216057   7.162333   7.352343   7.571857   7.380437
    20  C    8.140517   7.173072   6.982358   7.076501   6.997355
    21  C    6.912536   6.046765   5.600108   5.717069   5.532048
    22  H    7.006353   6.096936   6.180202   6.604049   5.901116
    23  C    6.976374   6.163337   5.793829   6.079692   5.485403
    24  H    6.315229   5.634970   5.046029   5.371579   4.608488
    25  O    6.262183   5.108141   5.995469   6.451653   6.147600
    26  C    5.635276   4.717644   4.517408   4.689508   4.668080
    27  H    9.018838   8.096264   7.727364   7.779852   7.646553
    28  N    4.685991   4.001761   3.168605   3.263028   3.309048
    29  C    5.163437   4.067877   4.710395   5.153949   4.891095
    30  O    4.061088   2.922221   4.020182   4.632357   4.259654
    31  H    6.195962   5.005735   6.293376   6.855394   6.462972
    32  H    7.976737   7.209367   6.671817   6.889496   6.287832
    33  Cl   4.046258   3.399041   3.649775   3.663727   4.518157
    34  H    2.833924   3.206868   2.565714   2.449071   3.538440
    35  H    2.125057   3.168079   2.115840   2.615549   2.246146
    36  O    1.299267   2.163009   3.579030   4.397247   3.907062
    37  H    1.894959   2.982569   3.804104   4.522543   4.068869
    38  H    6.055582   5.126650   4.967571   5.003908   5.293953
    39  H    4.901709   4.343294   3.211997   3.345822   3.038107
    40  H    5.117331   4.560552   3.330618   3.114016   3.587012
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.545338   0.000000
    18  H    5.602712   2.469780   0.000000
    19  H    5.655697   3.037765   1.759238   0.000000
    20  C    5.463979   2.115580   1.086012   1.083242   0.000000
    21  C    4.276399   1.087865   2.168558   2.175328   1.524747
    22  H    4.842239   3.047619   3.784844   2.608120   2.785144
    23  C    4.663227   2.131942   3.473490   2.786538   2.524577
    24  H    4.220378   2.509487   4.328648   3.800030   3.485781
    25  O    4.041962   3.945589   3.425064   2.447635   3.035472
    26  C    2.916913   2.088430   2.758280   2.901871   2.555646
    27  H    6.361672   2.413477   1.755027   1.754719   1.085246
    28  N    2.034134   2.550849   4.008110   4.316262   3.835911
    29  C    2.781556   3.440412   3.613710   3.108384   3.285690
    30  O    2.064392   4.350278   4.788945   4.302856   4.481773
    31  H    4.314952   4.872581   4.334018   3.244769   3.949250
    32  H    5.687245   2.443168   3.754126   3.110423   2.757899
    33  Cl   2.414870   5.426688   5.709398   6.233458   6.014483
    34  H    3.238003   7.105160   8.135765   8.597069   8.268455
    35  H    3.831510   7.598570   9.218674   9.284024   8.998384
    36  O    4.007890   8.402846   9.514842   9.266279   9.274066
    37  H    4.649223   8.972415  10.227408  10.045048   9.989928
    38  H    3.316486   2.497784   2.401707   3.036953   2.645151
    39  H    2.559734   2.451401   4.401560   4.553137   4.028640
    40  H    2.561337   2.620496   4.070249   4.761172   4.113118
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171120   0.000000
    23  C    1.525771   1.086240   0.000000
    24  H    2.189210   1.758761   1.086701   0.000000
    25  O    2.921574   2.732509   3.274639   3.805866   0.000000
    26  C    1.541997   2.887700   2.554614   2.788614   2.377564
    27  H    2.143701   3.127590   2.762154   3.758019   3.992973
    28  N    2.513003   3.701594   3.168135   2.875102   3.592206
    29  C    2.589786   2.815516   3.035445   3.248380   1.298241
    30  O    3.619467   3.590296   3.843535   3.753101   2.202131
    31  H    3.843166   3.297746   4.003798   4.440320   0.961270
    32  H    2.149665   1.752222   1.084606   1.746349   4.169383
    33  Cl   5.255343   6.388714   6.186237   6.049207   4.776975
    34  H    7.140573   8.037192   7.719887   7.186741   7.055201
    35  H    7.599734   7.865552   7.592100   6.739884   7.692197
    36  O    8.071307   7.952621   8.023078   7.343314   7.179414
    37  H    8.725641   8.657276   8.657045   7.906060   8.035435
    38  H    2.152580   3.785650   3.468071   3.820237   2.703577
    39  H    2.534969   3.429129   2.759846   2.188627   4.036366
    40  H    2.920253   4.494569   3.824217   3.587195   4.333054
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479345   0.000000
    28  N    1.476202   4.603416   0.000000
    29  C    1.511562   4.272755   2.403191   0.000000
    30  O    2.390662   5.445711   2.629273   1.214447   0.000000
    31  H    3.216134   4.866081   4.267996   1.866513   2.288979
    32  H    3.483205   2.551320   4.068304   4.077718   4.925233
    33  Cl   3.756460   7.009948   3.323306   3.794178   3.416330
    34  H    5.774166   9.152337   4.673973   5.862591   5.112445
    35  H    6.525996   9.739851   5.240335   6.468971   5.553005
    36  O    6.814460  10.156435   5.937256   6.185427   5.014876
    37  H    7.503520  10.841157   6.503367   6.990894   5.850206
    38  H    1.086670   3.633497   2.074307   2.072006   2.927286
    39  H    2.053585   4.619622   1.009925   2.921705   3.122080
    40  H    2.043865   4.819082   1.008306   3.213143   3.489196
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.898495   0.000000
    33  Cl   5.058514   7.166591   0.000000
    34  H    7.252857   8.665285   2.925938   0.000000
    35  H    7.807336   8.452689   5.175330   3.020167   0.000000
    36  O    6.975015   9.018726   5.145766   3.734503   2.606464
    37  H    7.874967   9.617619   5.750870   3.876238   2.295708
    38  H    3.532069   4.281724   3.384644   5.770934   7.004747
    39  H    4.703865   3.567394   4.239508   5.164877   5.186339
    40  H    5.062245   4.586668   3.232513   4.527709   5.445108
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957511   0.000000
    38  H    7.253454   7.948804   0.000000
    39  H    6.108586   6.606293   2.874137   0.000000
    40  H    6.408954   6.897449   2.204854   1.613935   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.94D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.827825   -0.085163   -0.987969
      2          6           0       -3.637570   -0.851621    0.087388
      3          6           0       -4.803237   -0.052226    0.658373
      4          1           0       -4.484165    0.841414    1.183447
      5          1           0       -5.336694   -0.669600    1.372336
      6          1           0       -5.515436    0.229931   -0.113722
      7          6           0       -4.145928   -2.168430   -0.494266
      8          1           0       -3.357401   -2.795313   -0.898659
      9          1           0       -4.865852   -1.983969   -1.286994
     10          1           0       -4.640461   -2.740364    0.283224
     11          6           0       -2.503616    1.329424   -0.556616
     12          8           0       -1.433594    1.602509   -0.050738
     13          7           0       -1.532718   -0.747639   -1.221463
     14          1           0       -1.610560   -1.736043   -1.042714
     15          1           0       -1.265350   -0.660089   -2.190846
     16         29           0       -0.073149    0.118252   -0.022997
     17          1           0        3.874359   -1.963451   -0.885431
     18          1           0        5.178954   -1.443425    1.146174
     19          1           0        5.557926    0.149660    0.503229
     20          6           0        5.295296   -0.866113    0.233706
     21          6           0        4.032150   -0.920702   -0.618548
     22          1           0        4.397170    0.926564   -1.699350
     23          6           0        4.185873   -0.118448   -1.907244
     24          1           0        3.303152   -0.164640   -2.539374
     25          8           0        3.597813    1.578449    0.831001
     26          6           0        2.760580   -0.546142    0.169212
     27          1           0        6.123291   -1.290183   -0.325174
     28          7           0        1.527785   -1.057475   -0.461604
     29          6           0        2.549726    0.928574    0.425286
     30          8           0        1.463726    1.457847    0.301369
     31          1           0        3.375128    2.495207    1.015409
     32          1           0        5.013768   -0.512158   -2.486857
     33         17           0       -0.372147   -0.675201    2.238116
     34          1           0       -2.944097   -1.062535    0.897908
     35          1           0       -3.405836   -0.041439   -1.906654
     36          8           0       -3.378019    2.277087   -0.716141
     37          1           0       -4.177803    1.985537   -1.154517
     38          1           0        2.820460   -0.990071    1.159258
     39          1           0        1.649486   -1.111368   -1.462720
     40          1           0        1.360208   -2.000817   -0.147431
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6806183      0.1710269      0.1667372
 Leave Link  202 at Tue Jul 20 14:41:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.0405989613 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.02%
 GePol: Cavity surface area                          =    367.906 Ang**2
 GePol: Cavity volume                                =    400.734 Ang**3
 Leave Link  301 at Tue Jul 20 14:41:42 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.44D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 14:41:43 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 14:41:43 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001029   -0.000073    0.000686 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74859621569    
 Leave Link  401 at Tue Jul 20 14:41:50 2021, MaxMem=  4294967296 cpu:        97.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2752.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.10D-15 for   2301    829.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    121.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.88D-10 for   2514   2478.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.18D-14 for    327.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.27D-15 for   2134    167.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.89D-15 for    640.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.04D-16 for   2113    147.
 E= -2905.09544730972    
 DIIS: error= 8.09D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09544730972     IErMin= 1 ErrMin= 8.09D-04
 ErrMax= 8.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 3.36D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.09D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=6.27D-04 MaxDP=1.31D-01              OVMax= 5.93D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.23D-04    CP:  9.97D-01
 E= -2905.09667569326     Delta-E=       -0.001228383539 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09667569326     IErMin= 2 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-05 BMatP= 3.36D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.86D-05 MaxDP=7.36D-03 DE=-1.23D-03 OVMax= 1.36D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.20D-05    CP:  9.98D-01  1.06D+00
 E= -2905.09671385993     Delta-E=       -0.000038166678 Rises=F Damp=F
 DIIS: error= 6.27D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09671385993     IErMin= 3 ErrMin= 6.27D-05
 ErrMax= 6.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 7.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.538D-01 0.435D+00 0.619D+00
 Coeff:     -0.538D-01 0.435D+00 0.619D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=3.78D-03 DE=-3.82D-05 OVMax= 5.28D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.47D-05    CP:  9.97D-01  1.07D+00  9.40D-01
 E= -2905.09671765291     Delta-E=       -0.000003792978 Rises=F Damp=F
 DIIS: error= 4.24D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09671765291     IErMin= 4 ErrMin= 4.24D-05
 ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-06 BMatP= 2.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02-0.359D-01 0.312D+00 0.725D+00
 Coeff:     -0.182D-02-0.359D-01 0.312D+00 0.725D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=1.05D-03 DE=-3.79D-06 OVMax= 3.12D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.16D-06    CP:  9.98D-01  1.07D+00  1.03D+00  1.08D+00
 E= -2905.09671886358     Delta-E=       -0.000001210667 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09671886358     IErMin= 5 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 5.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-02-0.488D-01 0.119D+00 0.365D+00 0.562D+00
 Coeff:      0.275D-02-0.488D-01 0.119D+00 0.365D+00 0.562D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=4.32D-04 DE=-1.21D-06 OVMax= 1.88D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  9.98D-01  1.07D+00  1.04D+00  1.06D+00  9.33D-01
 E= -2905.09671917465     Delta-E=       -0.000000311074 Rises=F Damp=F
 DIIS: error= 3.62D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09671917465     IErMin= 6 ErrMin= 3.62D-05
 ErrMax= 3.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 7.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.911D-02-0.148D-01-0.902D-02 0.193D+00 0.839D+00
 Coeff:      0.110D-02-0.911D-02-0.148D-01-0.902D-02 0.193D+00 0.839D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.30D-04 DE=-3.11D-07 OVMax= 2.77D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.18D-07    CP:  9.98D-01  1.07D+00  1.05D+00  1.07D+00  9.64D-01
                    CP:  1.42D+00
 E= -2905.09671951101     Delta-E=       -0.000000336358 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09671951101     IErMin= 7 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02 0.289D-01-0.864D-01-0.251D+00-0.308D+00 0.333D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.134D-02 0.289D-01-0.864D-01-0.251D+00-0.308D+00 0.333D+00
 Coeff:      0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=3.04D-04 DE=-3.36D-07 OVMax= 5.21D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.98D-01  1.07D+00  1.05D+00  1.07D+00  1.09D+00
                    CP:  2.14D+00  2.00D+00
 E= -2905.09672006364     Delta-E=       -0.000000552628 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09672006364     IErMin= 8 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-02 0.285D-01-0.277D-01-0.124D+00-0.418D+00-0.972D+00
 Coeff-Com:  0.655D+00 0.186D+01
 Coeff:     -0.219D-02 0.285D-01-0.277D-01-0.124D+00-0.418D+00-0.972D+00
 Coeff:      0.655D+00 0.186D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=7.88D-04 DE=-5.53D-07 OVMax= 1.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.97D-01  1.07D+00  1.06D+00  1.04D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09672089221     Delta-E=       -0.000000828566 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09672089221     IErMin= 9 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03-0.103D-01 0.546D-01 0.136D+00 0.667D-01-0.709D+00
 Coeff-Com: -0.659D+00 0.793D+00 0.133D+01
 Coeff:      0.125D-03-0.103D-01 0.546D-01 0.136D+00 0.667D-01-0.709D+00
 Coeff:     -0.659D+00 0.793D+00 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=8.55D-04 DE=-8.29D-07 OVMax= 9.98D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.97D-01  1.07D+00  1.06D+00  9.90D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.59D+00
 E= -2905.09672123181     Delta-E=       -0.000000339605 Rises=F Damp=F
 DIIS: error= 3.78D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09672123181     IErMin=10 ErrMin= 3.78D-06
 ErrMax= 3.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-09 BMatP= 5.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.628D-03-0.113D-01 0.271D-01 0.792D-01 0.136D+00-0.557D-02
 Coeff-Com: -0.382D+00-0.203D+00 0.443D+00 0.916D+00
 Coeff:      0.628D-03-0.113D-01 0.271D-01 0.792D-01 0.136D+00-0.557D-02
 Coeff:     -0.382D+00-0.203D+00 0.443D+00 0.916D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=2.53D-04 DE=-3.40D-07 OVMax= 2.67D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.39D-07    CP:  9.97D-01  1.07D+00  1.06D+00  9.62D-01  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
 E= -2905.09672126020     Delta-E=       -0.000000028388 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09672126020     IErMin=11 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 9.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.106D-02-0.222D-02-0.262D-02 0.193D-01 0.110D+00
 Coeff-Com:  0.116D-01-0.161D+00-0.115D+00 0.208D+00 0.933D+00
 Coeff:      0.128D-03-0.106D-02-0.222D-02-0.262D-02 0.193D-01 0.110D+00
 Coeff:      0.116D-01-0.161D+00-0.115D+00 0.208D+00 0.933D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=6.07D-05 DE=-2.84D-08 OVMax= 5.18D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  9.97D-01  1.07D+00  1.06D+00  9.62D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.14D+00
 E= -2905.09672126402     Delta-E=       -0.000000003825 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09672126402     IErMin=12 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.729D-04 0.187D-02-0.655D-02-0.173D-01-0.190D-01 0.495D-01
 Coeff-Com:  0.819D-01-0.265D-01-0.145D+00-0.917D-01 0.417D+00 0.756D+00
 Coeff:     -0.729D-04 0.187D-02-0.655D-02-0.173D-01-0.190D-01 0.495D-01
 Coeff:      0.819D-01-0.265D-01-0.145D+00-0.917D-01 0.417D+00 0.756D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.77D-05 DE=-3.83D-09 OVMax= 2.67D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  9.97D-01  1.07D+00  1.06D+00  9.62D-01  1.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.25D+00  1.29D+00
 E= -2905.09672126607     Delta-E=       -0.000000002046 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09672126607     IErMin=13 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-04 0.660D-03 0.723D-03 0.136D-03-0.932D-02-0.551D-01
 Coeff-Com: -0.890D-03 0.816D-01 0.462D-01-0.102D+00-0.444D+00-0.106D-01
 Coeff-Com:  0.149D+01
 Coeff:     -0.695D-04 0.660D-03 0.723D-03 0.136D-03-0.932D-02-0.551D-01
 Coeff:     -0.890D-03 0.816D-01 0.462D-01-0.102D+00-0.444D+00-0.106D-01
 Coeff:      0.149D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=1.28D-05 DE=-2.05D-09 OVMax= 4.39D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.91D-08    CP:  9.97D-01  1.07D+00  1.06D+00  9.62D-01  1.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.28D+00  1.58D+00  2.25D+00
 E= -2905.09672126932     Delta-E=       -0.000000003253 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09672126932     IErMin=14 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.318D-02 0.119D-01 0.308D-01 0.331D-01-0.103D+00
 Coeff-Com: -0.142D+00 0.692D-01 0.258D+00 0.138D+00-0.880D+00-0.140D+01
 Coeff-Com:  0.603D+00 0.239D+01
 Coeff:      0.112D-03-0.318D-02 0.119D-01 0.308D-01 0.331D-01-0.103D+00
 Coeff:     -0.142D+00 0.692D-01 0.258D+00 0.138D+00-0.880D+00-0.140D+01
 Coeff:      0.603D+00 0.239D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=3.52D-05 DE=-3.25D-09 OVMax= 1.20D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-07    CP:  9.97D-01  1.07D+00  1.06D+00  9.60D-01  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.37D+00  2.34D+00  3.00D+00  3.00D+00
 E= -2905.09672127555     Delta-E=       -0.000000006228 Rises=F Damp=F
 DIIS: error= 6.01D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09672127555     IErMin=15 ErrMin= 6.01D-07
 ErrMax= 6.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 7.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-03-0.252D-02 0.708D-02 0.196D-01 0.275D-01-0.228D-01
 Coeff-Com: -0.902D-01-0.171D-01 0.127D+00 0.165D+00-0.225D+00-0.897D+00
 Coeff-Com: -0.701D+00 0.148D+01 0.113D+01
 Coeff:      0.123D-03-0.252D-02 0.708D-02 0.196D-01 0.275D-01-0.228D-01
 Coeff:     -0.902D-01-0.171D-01 0.127D+00 0.165D+00-0.225D+00-0.897D+00
 Coeff:     -0.701D+00 0.148D+01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=3.00D-05 DE=-6.23D-09 OVMax= 1.02D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  9.97D-01  1.07D+00  1.06D+00  9.59D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.43D+00  2.88D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2905.09672127781     Delta-E=       -0.000000002258 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09672127781     IErMin=16 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 3.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D-05 0.275D-04-0.799D-03-0.169D-02 0.568D-05 0.191D-01
 Coeff-Com:  0.745D-02-0.215D-01-0.263D-01 0.144D-01 0.148D+00 0.779D-01
 Coeff-Com: -0.327D+00-0.179D+00 0.325D+00 0.965D+00
 Coeff:      0.960D-05 0.275D-04-0.799D-03-0.169D-02 0.568D-05 0.191D-01
 Coeff:      0.745D-02-0.215D-01-0.263D-01 0.144D-01 0.148D+00 0.779D-01
 Coeff:     -0.327D+00-0.179D+00 0.325D+00 0.965D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.91D-08 MaxDP=9.45D-06 DE=-2.26D-09 OVMax= 2.83D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  9.97D-01  1.07D+00  1.06D+00  9.58D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.32D+00
 E= -2905.09672127803     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09672127803     IErMin=17 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-12 BMatP= 3.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.326D-03-0.117D-02-0.301D-02-0.352D-02 0.936D-02
 Coeff-Com:  0.131D-01-0.465D-02-0.242D-01-0.149D-01 0.780D-01 0.136D+00
 Coeff-Com: -0.215D-01-0.252D+00-0.267D-01 0.342D+00 0.773D+00
 Coeff:     -0.121D-04 0.326D-03-0.117D-02-0.301D-02-0.352D-02 0.936D-02
 Coeff:      0.131D-01-0.465D-02-0.242D-01-0.149D-01 0.780D-01 0.136D+00
 Coeff:     -0.215D-01-0.252D+00-0.267D-01 0.342D+00 0.773D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=3.03D-06 DE=-2.19D-10 OVMax= 4.15D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  9.97D-01  1.07D+00  1.06D+00  9.57D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.37D+00  1.07D+00
 E= -2905.09672127800     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 4.51D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.09672127803     IErMin=18 ErrMin= 4.51D-08
 ErrMax= 4.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 7.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05-0.261D-04 0.218D-03 0.515D-03 0.262D-03-0.418D-02
 Coeff-Com: -0.237D-02 0.443D-02 0.654D-02-0.165D-02-0.333D-01-0.251D-01
 Coeff-Com:  0.677D-01 0.496D-01-0.614D-01-0.213D+00-0.400D-01 0.125D+01
 Coeff:     -0.106D-05-0.261D-04 0.218D-03 0.515D-03 0.262D-03-0.418D-02
 Coeff:     -0.237D-02 0.443D-02 0.654D-02-0.165D-02-0.333D-01-0.251D-01
 Coeff:      0.677D-01 0.496D-01-0.614D-01-0.213D+00-0.400D-01 0.125D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.85D-09 MaxDP=1.25D-06 DE= 3.37D-11 OVMax= 1.46D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.70D-09    CP:  9.97D-01  1.07D+00  1.06D+00  9.57D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.37D+00  1.12D+00  1.38D+00
 E= -2905.09672127802     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 4.04D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.09672127803     IErMin=19 ErrMin= 4.04D-08
 ErrMax= 4.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-13 BMatP= 1.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-05-0.962D-04 0.364D-03 0.899D-03 0.110D-02-0.326D-02
 Coeff-Com: -0.374D-02 0.167D-02 0.748D-02 0.401D-02-0.254D-01-0.421D-01
 Coeff-Com:  0.118D-01 0.800D-01 0.160D-02-0.124D+00-0.248D+00 0.111D+00
 Coeff-Com:  0.123D+01
 Coeff:      0.336D-05-0.962D-04 0.364D-03 0.899D-03 0.110D-02-0.326D-02
 Coeff:     -0.374D-02 0.167D-02 0.748D-02 0.401D-02-0.254D-01-0.421D-01
 Coeff:      0.118D-01 0.800D-01 0.160D-02-0.124D+00-0.248D+00 0.111D+00
 Coeff:      0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.92D-09 MaxDP=7.78D-07 DE=-2.73D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01640
 SCF Done:  E(UBHandHLYP) =  -2905.09672128     A.U. after   19 cycles
            NFock= 19  Conv=0.59D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900683746488D+03 PE=-1.120654650499D+04 EE= 3.234725438265D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 14:51:00 2021, MaxMem=  4294967296 cpu:      8761.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96406366D+02


 **** Warning!!: The largest beta MO coefficient is  0.95372462D+02

 Leave Link  801 at Tue Jul 20 14:51:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 14:51:02 2021, MaxMem=  4294967296 cpu:        21.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 14:51:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 15:05:30 2021, MaxMem=  4294967296 cpu:     13835.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.33D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 5.28D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-01 9.25D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.18D-03 4.62D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-05 6.01D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.53D-07 3.20D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.14D-09 2.67D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.73D-11 2.46D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.80D-13 2.14D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.99D-15 5.43D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.90D-16 2.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 16:34:51 2021, MaxMem=  4294967296 cpu:     85577.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 20 16:35:10 2021, MaxMem=  4294967296 cpu:       300.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 16:35:10 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 16:45:15 2021, MaxMem=  4294967296 cpu:      9598.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.68467714D-01-1.05357034D+00-5.33657023D+00
 Polarizability= 2.47177108D+02-1.89461451D+00 2.06382035D+02
                 5.24565772D+00 9.20449062D-01 1.98989885D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000024811    0.000017395   -0.000015768
      2        6          -0.000022284   -0.000001302   -0.000012730
      3        6           0.000011472   -0.000010575    0.000002529
      4        1           0.000020155   -0.000020757   -0.000016424
      5        1           0.000001727   -0.000001287    0.000003731
      6        1          -0.000003740   -0.000006017   -0.000000854
      7        6          -0.000002689    0.000011301    0.000021122
      8        1          -0.000022132   -0.000005692    0.000010966
      9        1          -0.000002205    0.000014815    0.000013576
     10        1           0.000003490    0.000002889    0.000007214
     11        6           0.000005343    0.000032450    0.000032091
     12        8          -0.000004841   -0.000027154   -0.000030160
     13        7          -0.000032495   -0.000032439   -0.000018459
     14        1           0.000016460    0.000014431   -0.000012978
     15        1          -0.000014554   -0.000014477   -0.000001850
     16       29           0.000037288    0.000066213    0.000059027
     17        1           0.000006733    0.000005499    0.000010080
     18        1           0.000001358   -0.000001176    0.000012020
     19        1           0.000000267   -0.000006075    0.000003843
     20        6           0.000000104    0.000000247    0.000010461
     21        6           0.000003269   -0.000010800   -0.000004612
     22        1          -0.000007970   -0.000002590   -0.000011006
     23        6          -0.000007035    0.000004099   -0.000004206
     24        1           0.000010681    0.000020361    0.000012481
     25        8           0.000010406    0.000010472    0.000003637
     26        6          -0.000003387    0.000021801   -0.000005159
     27        1          -0.000001395    0.000001840    0.000008592
     28        7           0.000004568    0.000009964   -0.000038142
     29        6           0.000006807   -0.000022820    0.000021555
     30        8          -0.000001933   -0.000037940   -0.000018552
     31        1          -0.000004078   -0.000016426   -0.000011000
     32        1          -0.000001223    0.000008044    0.000001362
     33       17           0.000008396   -0.000012870   -0.000004346
     34        1           0.000004364   -0.000005504    0.000004578
     35        1           0.000001729   -0.000009307   -0.000074982
     36        8           0.000003221   -0.000008177   -0.000036929
     37        1           0.000015134    0.000021952    0.000049995
     38        1           0.000005742   -0.000023976    0.000008587
     39        1          -0.000005189   -0.000001908    0.000000708
     40        1          -0.000016750    0.000015497    0.000020004
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000074982 RMS     0.000018513
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 16:45:15 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000061688 RMS     0.000015572
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15572D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.82D-06 DEPred=-8.07D-06 R= 5.97D-01
 TightC=F SS=  1.41D+00  RLast= 1.32D-01 DXNew= 6.0000D-01 3.9726D-01
 Trust test= 5.97D-01 RLast= 1.32D-01 DXMaxT set to 3.97D-01
 ITU=  1  1 -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00051   0.00137   0.00150   0.00198   0.00203
     Eigenvalues ---    0.00243   0.00296   0.00323   0.00408   0.00573
     Eigenvalues ---    0.00651   0.00938   0.01285   0.01418   0.01637
     Eigenvalues ---    0.01780   0.01995   0.02554   0.02920   0.03381
     Eigenvalues ---    0.03589   0.03642   0.03682   0.03815   0.03838
     Eigenvalues ---    0.04082   0.04237   0.04392   0.04443   0.04559
     Eigenvalues ---    0.04571   0.04726   0.04730   0.04759   0.04775
     Eigenvalues ---    0.04842   0.04873   0.04924   0.04949   0.04968
     Eigenvalues ---    0.04988   0.05063   0.05243   0.05341   0.05522
     Eigenvalues ---    0.05739   0.05870   0.06154   0.06730   0.07595
     Eigenvalues ---    0.07951   0.10056   0.12184   0.12624   0.12701
     Eigenvalues ---    0.12796   0.13010   0.13043   0.13075   0.13554
     Eigenvalues ---    0.14412   0.14504   0.15101   0.15211   0.15636
     Eigenvalues ---    0.15673   0.16097   0.16660   0.17403   0.17590
     Eigenvalues ---    0.18685   0.19265   0.19495   0.20204   0.21181
     Eigenvalues ---    0.22360   0.23753   0.24574   0.27416   0.27495
     Eigenvalues ---    0.30004   0.30532   0.31035   0.31042   0.31688
     Eigenvalues ---    0.31734   0.33258   0.34314   0.34835   0.34920
     Eigenvalues ---    0.35014   0.35067   0.35158   0.35197   0.35318
     Eigenvalues ---    0.35330   0.35466   0.35510   0.35725   0.36109
     Eigenvalues ---    0.36206   0.36228   0.36371   0.37283   0.46874
     Eigenvalues ---    0.47029   0.47517   0.47813   0.49675   0.50330
     Eigenvalues ---    0.54976   0.55784   0.81650   0.82199
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-3.33951962D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.72D-04 SmlDif=  1.00D-05
 RMS Error=  0.1367290884D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.53151    0.37743    0.07751    0.01373   -0.00019
 Iteration  1 RMS(Cart)=  0.01047392 RMS(Int)=  0.00002231
 Iteration  2 RMS(Cart)=  0.00005005 RMS(Int)=  0.00000194
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000194
 ITry= 1 IFail=0 DXMaxC= 4.79D-02 DCOld= 1.00D+10 DXMaxT= 3.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92727  -0.00001  -0.00027   0.00014  -0.00013   2.92714
    R2        2.86107   0.00001  -0.00002   0.00000  -0.00003   2.86104
    R3        2.78419  -0.00001  -0.00024  -0.00003  -0.00027   2.78392
    R4        2.05276   0.00006  -0.00004   0.00011   0.00007   2.05283
    R5        2.88072   0.00003   0.00003   0.00009   0.00012   2.88084
    R6        2.88500  -0.00003  -0.00007  -0.00003  -0.00010   2.88490
    R7        2.05480   0.00000  -0.00002  -0.00001  -0.00003   2.05477
    R8        2.04937  -0.00001  -0.00002  -0.00001  -0.00003   2.04934
    R9        2.04882   0.00000  -0.00005   0.00004  -0.00002   2.04881
   R10        2.05535   0.00000  -0.00002   0.00001  -0.00001   2.05534
   R11        2.05128   0.00001   0.00000   0.00000   0.00000   2.05128
   R12        2.05341  -0.00001  -0.00004  -0.00001  -0.00005   2.05336
   R13        2.04943   0.00000  -0.00001   0.00000  -0.00001   2.04941
   R14        2.29540   0.00000   0.00004   0.00002   0.00006   2.29546
   R15        2.45526   0.00001  -0.00001  -0.00004  -0.00005   2.45521
   R16        3.80516   0.00000   0.00077  -0.00095  -0.00019   3.80497
   R17        1.90380   0.00001  -0.00005   0.00000  -0.00004   1.90376
   R18        1.90746   0.00001   0.00005   0.00003   0.00008   1.90754
   R19        3.92610  -0.00003   0.00006   0.00101   0.00107   3.92717
   R20        3.84396   0.00001  -0.00047  -0.00100  -0.00146   3.84249
   R21        3.90114   0.00001   0.00158   0.00249   0.00407   3.90521
   R22        4.56344  -0.00001  -0.00074  -0.00144  -0.00217   4.56127
   R23        2.05577   0.00000   0.00001   0.00001   0.00002   2.05579
   R24        2.05227   0.00000   0.00003   0.00000   0.00003   2.05229
   R25        2.04703   0.00000   0.00001   0.00000   0.00001   2.04704
   R26        2.88135   0.00000   0.00007  -0.00003   0.00004   2.88139
   R27        2.05082   0.00000  -0.00001   0.00001   0.00000   2.05082
   R28        2.88329  -0.00001  -0.00001   0.00000  -0.00001   2.88328
   R29        2.91395  -0.00001  -0.00019   0.00001  -0.00018   2.91377
   R30        2.05270   0.00000  -0.00003   0.00002  -0.00001   2.05268
   R31        2.05357   0.00000   0.00000  -0.00001  -0.00001   2.05356
   R32        2.04961   0.00000   0.00002  -0.00001   0.00001   2.04962
   R33        2.45332  -0.00001   0.00001   0.00011   0.00011   2.45343
   R34        1.81654   0.00000   0.00000  -0.00001  -0.00001   1.81653
   R35        2.78962  -0.00001  -0.00013   0.00003  -0.00010   2.78952
   R36        2.85644   0.00003   0.00005   0.00011   0.00017   2.85660
   R37        2.05351  -0.00001   0.00012  -0.00005   0.00007   2.05358
   R38        1.90848   0.00000   0.00004   0.00002   0.00006   1.90854
   R39        1.90542   0.00001   0.00002   0.00001   0.00003   1.90545
   R40        2.29497   0.00001   0.00000  -0.00012  -0.00012   2.29485
   R41        1.80943  -0.00002   0.00009  -0.00005   0.00004   1.80948
    A1        1.95676  -0.00006  -0.00164   0.00038  -0.00126   1.95551
    A2        1.92521   0.00001   0.00084  -0.00047   0.00036   1.92557
    A3        1.90590   0.00003  -0.00035   0.00040   0.00005   1.90595
    A4        1.85150   0.00002  -0.00042  -0.00008  -0.00048   1.85102
    A5        1.89367   0.00002   0.00124  -0.00036   0.00088   1.89454
    A6        1.93030  -0.00003   0.00035   0.00012   0.00046   1.93076
    A7        1.98261  -0.00003  -0.00202   0.00085  -0.00117   1.98144
    A8        1.91384   0.00003   0.00057  -0.00009   0.00049   1.91432
    A9        1.85465   0.00000   0.00084  -0.00026   0.00058   1.85523
   A10        1.91813   0.00000   0.00026  -0.00022   0.00005   1.91818
   A11        1.88619   0.00001   0.00098  -0.00043   0.00055   1.88674
   A12        1.90610  -0.00002  -0.00058   0.00012  -0.00047   1.90563
   A13        1.96979   0.00002   0.00000   0.00014   0.00014   1.96993
   A14        1.90106   0.00000   0.00057  -0.00031   0.00026   1.90131
   A15        1.95073   0.00000  -0.00073   0.00034  -0.00039   1.95034
   A16        1.87041   0.00000   0.00002  -0.00013  -0.00011   1.87030
   A17        1.89926  -0.00002  -0.00016   0.00007  -0.00010   1.89916
   A18        1.86817   0.00000   0.00037  -0.00015   0.00022   1.86838
   A19        1.98032  -0.00003  -0.00010   0.00002  -0.00008   1.98024
   A20        1.93066   0.00001   0.00061  -0.00018   0.00043   1.93108
   A21        1.91089   0.00000  -0.00035   0.00013  -0.00021   1.91067
   A22        1.88340   0.00001   0.00034  -0.00006   0.00029   1.88368
   A23        1.86896   0.00001  -0.00062   0.00015  -0.00047   1.86849
   A24        1.88643   0.00000   0.00009  -0.00006   0.00003   1.88646
   A25        2.11455  -0.00001  -0.00057   0.00017  -0.00039   2.11416
   A26        2.09715   0.00003   0.00031  -0.00001   0.00029   2.09745
   A27        2.07146  -0.00001   0.00025  -0.00015   0.00009   2.07155
   A28        2.02104   0.00000  -0.00022   0.00030   0.00008   2.02113
   A29        1.92315  -0.00001  -0.00019  -0.00003  -0.00022   1.92293
   A30        1.92414   0.00001  -0.00042   0.00031  -0.00011   1.92403
   A31        1.91636  -0.00001  -0.00044  -0.00062  -0.00106   1.91530
   A32        1.85038   0.00000  -0.00031   0.00004  -0.00027   1.85012
   A33        1.93995   0.00000   0.00207   0.00072   0.00279   1.94274
   A34        1.90896   0.00001  -0.00072  -0.00039  -0.00111   1.90785
   A35        1.39450   0.00001  -0.00019  -0.00043  -0.00062   1.39388
   A36        1.59763   0.00000   0.00024   0.00052   0.00076   1.59839
   A37        1.74309  -0.00001   0.00004  -0.00235  -0.00231   1.74078
   A38        1.75955  -0.00002   0.00001   0.00005   0.00006   1.75961
   A39        1.89252   0.00001   0.00242   0.00397   0.00639   1.89891
   A40        1.39288   0.00001  -0.00057  -0.00017  -0.00073   1.39215
   A41        1.68044   0.00000  -0.00030  -0.00076  -0.00107   1.67938
   A42        1.72973   0.00001  -0.00041   0.00100   0.00059   1.73032
   A43        1.89167   0.00000  -0.00002   0.00001   0.00000   1.89167
   A44        1.94105   0.00000   0.00004  -0.00004   0.00000   1.94105
   A45        1.88252   0.00000  -0.00006   0.00002  -0.00004   1.88248
   A46        1.95357   0.00000  -0.00003  -0.00001  -0.00004   1.95354
   A47        1.88554   0.00000   0.00001   0.00001   0.00001   1.88556
   A48        1.90733   0.00000   0.00006   0.00001   0.00006   1.90740
   A49        1.86670   0.00000  -0.00003  -0.00001  -0.00003   1.86666
   A50        1.88746   0.00000  -0.00021  -0.00003  -0.00025   1.88722
   A51        1.81167  -0.00001   0.00000  -0.00011  -0.00011   1.81157
   A52        1.94960   0.00001  -0.00001   0.00011   0.00010   1.94970
   A53        1.97023   0.00000  -0.00022   0.00010  -0.00012   1.97011
   A54        1.96801   0.00000   0.00043  -0.00008   0.00035   1.96836
   A55        1.94313   0.00002   0.00008   0.00013   0.00021   1.94334
   A56        1.96831  -0.00003   0.00001  -0.00024  -0.00023   1.96808
   A57        1.91495   0.00000  -0.00013   0.00008  -0.00005   1.91490
   A58        1.88623   0.00001   0.00007  -0.00003   0.00004   1.88627
   A59        1.87865  -0.00001   0.00003   0.00000   0.00003   1.87869
   A60        1.86894   0.00001  -0.00005   0.00006   0.00001   1.86895
   A61        1.92872   0.00001   0.00000  -0.00005  -0.00005   1.92868
   A62        1.96732  -0.00003   0.00047  -0.00029   0.00018   1.96749
   A63        2.02479   0.00002   0.00102  -0.00010   0.00092   2.02571
   A64        1.89734   0.00000  -0.00005   0.00016   0.00011   1.89745
   A65        1.86904   0.00001  -0.00043   0.00010  -0.00032   1.86872
   A66        1.86904   0.00001  -0.00060   0.00000  -0.00061   1.86843
   A67        1.82544  -0.00001  -0.00061   0.00016  -0.00045   1.82500
   A68        1.94433  -0.00001  -0.00103   0.00032  -0.00070   1.94364
   A69        1.91711   0.00001   0.00099  -0.00087   0.00011   1.91722
   A70        1.92066   0.00000  -0.00015   0.00061   0.00046   1.92112
   A71        1.91925  -0.00001   0.00037  -0.00020   0.00017   1.91942
   A72        1.90680   0.00000  -0.00018   0.00002  -0.00017   1.90663
   A73        1.85352   0.00000   0.00005   0.00012   0.00017   1.85368
   A74        2.01386  -0.00001   0.00028  -0.00027   0.00001   2.01387
   A75        2.13608   0.00001   0.00005   0.00016   0.00020   2.13628
   A76        2.13252   0.00000  -0.00034   0.00011  -0.00023   2.13229
   A77        1.98118  -0.00002  -0.00078  -0.00067  -0.00145   1.97973
   A78        1.97824   0.00002   0.00007  -0.00009  -0.00002   1.97821
   A79        3.15405  -0.00001  -0.00018  -0.00037  -0.00056   3.15349
   A80        2.99213   0.00001   0.00005   0.00009   0.00014   2.99227
   A81        2.83498   0.00001   0.00006   0.00297   0.00303   2.83802
   A82        3.60719   0.00003   0.00208   0.00530   0.00738   3.61457
    D1        0.81285   0.00002   0.01079  -0.00198   0.00880   0.82165
    D2        2.96653   0.00003   0.01011  -0.00172   0.00839   2.97493
    D3       -1.25863   0.00002   0.01019  -0.00177   0.00842  -1.25022
    D4        2.87205   0.00002   0.00978  -0.00215   0.00763   2.87968
    D5       -1.25745   0.00002   0.00911  -0.00188   0.00722  -1.25023
    D6        0.80056   0.00002   0.00918  -0.00194   0.00725   0.80781
    D7       -1.28636   0.00001   0.01052  -0.00204   0.00847  -1.27788
    D8        0.86732   0.00002   0.00984  -0.00178   0.00806   0.87539
    D9        2.92534   0.00001   0.00992  -0.00183   0.00809   2.93343
   D10        1.68183   0.00002  -0.00524   0.00271  -0.00253   1.67930
   D11       -1.45217   0.00003  -0.00423   0.00233  -0.00190  -1.45408
   D12       -0.42068   0.00002  -0.00507   0.00312  -0.00194  -0.42263
   D13        2.72850   0.00003  -0.00406   0.00274  -0.00131   2.72718
   D14       -2.49505   0.00003  -0.00589   0.00321  -0.00268  -2.49772
   D15        0.65413   0.00004  -0.00488   0.00283  -0.00205   0.65209
   D16        0.50871   0.00004   0.00727   0.00165   0.00892   0.51763
   D17        2.54516   0.00004   0.00653   0.00187   0.00840   2.55355
   D18       -1.63368   0.00005   0.00509   0.00118   0.00627  -1.62740
   D19        2.63157  -0.00001   0.00551   0.00180   0.00731   2.63888
   D20       -1.61517  -0.00001   0.00478   0.00201   0.00679  -1.60838
   D21        0.48918   0.00000   0.00333   0.00133   0.00466   0.49384
   D22       -1.60156   0.00001   0.00693   0.00138   0.00831  -1.59324
   D23        0.43489   0.00001   0.00619   0.00160   0.00779   0.44268
   D24        2.53924   0.00002   0.00475   0.00092   0.00567   2.54491
   D25       -1.10281   0.00002  -0.00260   0.00165  -0.00095  -1.10376
   D26        3.10534   0.00001  -0.00300   0.00193  -0.00107   3.10427
   D27        1.04477   0.00001  -0.00337   0.00210  -0.00127   1.04350
   D28        3.02904   0.00000  -0.00209   0.00131  -0.00078   3.02827
   D29        0.95401  -0.00001  -0.00249   0.00159  -0.00090   0.95311
   D30       -1.10656  -0.00001  -0.00286   0.00177  -0.00110  -1.10766
   D31        0.95048   0.00001  -0.00212   0.00155  -0.00057   0.94991
   D32       -1.12456   0.00000  -0.00252   0.00183  -0.00068  -1.12525
   D33        3.09805   0.00000  -0.00289   0.00200  -0.00088   3.09717
   D34        0.97254   0.00000   0.00945  -0.00240   0.00705   0.97959
   D35       -1.14688   0.00000   0.00862  -0.00220   0.00642  -1.14046
   D36        3.05921   0.00000   0.00835  -0.00210   0.00625   3.06547
   D37       -3.11948  -0.00001   0.00745  -0.00152   0.00593  -3.11355
   D38        1.04428  -0.00001   0.00662  -0.00132   0.00530   1.04958
   D39       -1.03282  -0.00001   0.00636  -0.00122   0.00514  -1.02768
   D40       -1.05316   0.00000   0.00845  -0.00210   0.00635  -1.04682
   D41        3.11060   0.00000   0.00762  -0.00191   0.00571   3.11631
   D42        1.03351   0.00000   0.00735  -0.00180   0.00555   1.03906
   D43        0.11667  -0.00003   0.00414  -0.00633  -0.00219   0.11448
   D44       -3.03240  -0.00004   0.00314  -0.00595  -0.00281  -3.03521
   D45       -0.04993   0.00005  -0.00186   0.00220   0.00033  -0.04959
   D46        3.09907   0.00006  -0.00088   0.00183   0.00095   3.10002
   D47        0.14963   0.00002  -0.00149   0.00534   0.00385   0.15348
   D48        2.82562  -0.00001  -0.00358   0.00004  -0.00353   2.82210
   D49       -1.72063   0.00000  -0.00394   0.00102  -0.00292  -1.72355
   D50        3.10720   0.00000   0.00220   0.00162   0.00382   3.11101
   D51        1.06015   0.00000   0.00160   0.00154   0.00314   1.06329
   D52       -0.97362  -0.00001   0.00127   0.00123   0.00250  -0.97112
   D53       -0.36960   0.00000  -0.00132  -0.00330  -0.00462  -0.37422
   D54        3.07860  -0.00002  -0.00138  -0.00628  -0.00766   3.07095
   D55        1.32570  -0.00001  -0.00168  -0.00648  -0.00816   1.31754
   D56       -2.50203   0.00001  -0.00217  -0.00332  -0.00549  -2.50751
   D57        0.94618   0.00000  -0.00223  -0.00629  -0.00852   0.93766
   D58       -0.80673   0.00000  -0.00253  -0.00650  -0.00902  -0.81575
   D59        1.74391   0.00001  -0.00257  -0.00356  -0.00612   1.73779
   D60       -1.09107  -0.00001  -0.00262  -0.00653  -0.00916  -1.10022
   D61       -2.84397   0.00000  -0.00292  -0.00674  -0.00966  -2.85363
   D62        2.89126  -0.00001  -0.00466  -0.00598  -0.01064   2.88062
   D63        0.59262   0.00000  -0.00702  -0.00876  -0.01578   0.57683
   D64       -1.39177   0.00000  -0.00600  -0.00688  -0.01288  -1.40465
   D65        3.03264  -0.00002   0.00351  -0.00450  -0.00099   3.03165
   D66        0.90170  -0.00001   0.00305  -0.00386  -0.00081   0.90089
   D67       -1.13292  -0.00002   0.00250  -0.00385  -0.00135  -1.13427
   D68        0.38564   0.00001   0.00553   0.00056   0.00609   0.39173
   D69       -1.74531   0.00001   0.00507   0.00120   0.00627  -1.73904
   D70        2.50326   0.00000   0.00452   0.00121   0.00573   2.50899
   D71       -1.32762  -0.00001   0.00594  -0.00057   0.00538  -1.32224
   D72        2.82462   0.00000   0.00548   0.00007   0.00555   2.83017
   D73        0.79000  -0.00002   0.00493   0.00008   0.00501   0.79502
   D74        3.10781  -0.00001  -0.00360  -0.00391  -0.00751   3.10030
   D75       -0.29661   0.00000  -0.00333  -0.00070  -0.00403  -0.30064
   D76        1.35807   0.00000  -0.00366  -0.00167  -0.00533   1.35274
   D77       -1.07468   0.00000  -0.00016   0.00023   0.00007  -1.07461
   D78       -3.13672   0.00000   0.00012   0.00021   0.00033  -3.13639
   D79        0.90697  -0.00001  -0.00029   0.00015  -0.00014   0.90683
   D80        3.08968   0.00000  -0.00014   0.00024   0.00010   3.08978
   D81        1.02764   0.00000   0.00013   0.00022   0.00036   1.02800
   D82       -1.21185  -0.00001  -0.00027   0.00016  -0.00011  -1.21197
   D83        1.00172   0.00000  -0.00017   0.00023   0.00006   1.00178
   D84       -1.06033   0.00000   0.00011   0.00021   0.00032  -1.06000
   D85        2.98337  -0.00001  -0.00030   0.00015  -0.00015   2.98322
   D86       -3.09093   0.00000  -0.00002   0.00103   0.00101  -3.08992
   D87        1.06851   0.00000  -0.00017   0.00114   0.00097   1.06948
   D88       -1.01314   0.00000  -0.00002   0.00116   0.00114  -1.01199
   D89       -1.04135   0.00000  -0.00018   0.00106   0.00088  -1.04047
   D90        3.11810   0.00000  -0.00034   0.00117   0.00084   3.11894
   D91        1.03645   0.00001  -0.00019   0.00120   0.00101   1.03746
   D92        1.19933   0.00001  -0.00012   0.00122   0.00110   1.20042
   D93       -0.92441   0.00001  -0.00028   0.00134   0.00106  -0.92336
   D94       -3.00606   0.00001  -0.00013   0.00136   0.00123  -3.00483
   D95       -0.75867   0.00000  -0.00021   0.00016  -0.00005  -0.75872
   D96       -2.92239   0.00000  -0.00088   0.00035  -0.00053  -2.92292
   D97        1.31065   0.00000  -0.00071   0.00009  -0.00062   1.31003
   D98       -2.77354   0.00000  -0.00008   0.00019   0.00011  -2.77343
   D99        1.34593   0.00000  -0.00075   0.00038  -0.00037   1.34556
   D100      -0.70422   0.00000  -0.00058   0.00011  -0.00046  -0.70468
   D101       1.27977  -0.00001  -0.00025   0.00002  -0.00023   1.27954
   D102      -0.88395  -0.00001  -0.00092   0.00021  -0.00072  -0.88466
   D103      -2.93409  -0.00001  -0.00075  -0.00006  -0.00081  -2.93490
   D104      -3.09020  -0.00001   0.00077  -0.00058   0.00019  -3.09001
   D105       0.01112  -0.00001   0.00045  -0.00059  -0.00014   0.01098
   D106      -2.65378  -0.00002  -0.00799  -0.00021  -0.00820  -2.66198
   D107      -0.52407  -0.00001  -0.00717  -0.00124  -0.00841  -0.53248
   D108       1.50373  -0.00001  -0.00701  -0.00120  -0.00821   1.49551
   D109      -0.40641  -0.00001  -0.00665  -0.00047  -0.00712  -0.41353
   D110       1.72329   0.00000  -0.00583  -0.00150  -0.00733   1.71597
   D111      -2.53209   0.00000  -0.00567  -0.00146  -0.00713  -2.53922
   D112       1.54362  -0.00001  -0.00780  -0.00024  -0.00804   1.53558
   D113      -2.60986  -0.00001  -0.00699  -0.00127  -0.00826  -2.61811
   D114      -0.58206  -0.00001  -0.00683  -0.00123  -0.00805  -0.59012
   D115      -0.78822  -0.00001   0.00500  -0.00081   0.00419  -0.78402
   D116       2.39356  -0.00001   0.00531  -0.00080   0.00451   2.39807
   D117      -3.00202   0.00001   0.00396  -0.00043   0.00353  -2.99849
   D118       0.17976   0.00001   0.00427  -0.00042   0.00385   0.18361
   D119       1.30139   0.00000   0.00509  -0.00054   0.00454   1.30593
   D120      -1.80002   0.00000   0.00540  -0.00054   0.00486  -1.79516
   D121      -2.95757   0.00000   0.00055   0.00076   0.00130  -2.95627
   D122       0.14103   0.00000   0.00022   0.00074   0.00095   0.14199
         Item               Value     Threshold  Converged?
 Maximum Force            0.000062     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.047875     0.001800     NO 
 RMS     Displacement     0.010482     0.001200     NO 
 Predicted change in Energy=-1.761624D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 16:45:15 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.817511   -0.298364   -0.742880
      2          6           0        3.627683    0.829947   -0.057417
      3          6           0        4.799868    0.319354    0.772829
      4          1           0        4.487614   -0.298757    1.607396
      5          1           0        5.334677    1.167429    1.185378
      6          1           0        5.508768   -0.240856    0.167362
      7          6           0        4.127009    1.816664   -1.109862
      8          1           0        3.332906    2.238625   -1.717844
      9          1           0        4.839880    1.338212   -1.775880
     10          1           0        4.627214    2.645080   -0.620302
     11          6           0        2.493402   -1.426565    0.213315
     12          8           0        1.424422   -1.475055    0.788153
     13          7           0        1.522114    0.217866   -1.217990
     14          1           0        1.601853    1.194608   -1.451499
     15          1           0        1.250718   -0.250688   -2.069893
     16         29           0        0.067076   -0.095615    0.232316
     17          1           0       -3.875821    1.517076   -1.352718
     18          1           0       -5.163555    1.837534    0.730245
     19          1           0       -5.559947    0.123729    0.756850
     20          6           0       -5.293048    0.953197    0.113291
     21          6           0       -4.038159    0.660592   -0.701905
     22          1           0       -4.427852   -1.457017   -0.981612
     23          6           0       -4.210380   -0.576103   -1.578771
     24          1           0       -3.333277   -0.787499   -2.184502
     25          8           0       -3.606622   -1.088569    1.597414
     26          6           0       -2.761521    0.607412    0.161131
     27          1           0       -6.123694    1.136327   -0.560688
     28          7           0       -1.531466    0.822075   -0.626208
     29          6           0       -2.557342   -0.654472    0.968004
     30          8           0       -1.474946   -1.198092    1.055315
     31          1           0       -3.387852   -1.863778    2.122031
     32          1           0       -5.040573   -0.428261   -2.260900
     33         17           0        0.373888    1.515777    2.003000
     34          1           0        2.936987    1.339026    0.610472
     35          1           0        3.395321   -0.701430   -1.569770
     36          8           0        3.366622   -2.361451    0.440250
     37          1           0        4.165846   -2.268225   -0.078809
     38          1           0       -2.808201    1.400993    0.902068
     39          1           0       -1.659706    0.478239   -1.567136
     40          1           0       -1.358688    1.811994   -0.709394
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548976   0.000000
     3  C    2.570737   1.524477   0.000000
     4  H    2.883235   2.187478   1.084466   0.000000
     5  H    3.493258   2.138285   1.084181   1.745083   0.000000
     6  H    2.841604   2.176149   1.087642   1.766297   1.746405
     7  C    2.514519   1.526622   2.497839   3.462446   2.673592
     8  H    2.766316   2.197335   3.469730   4.339226   3.685545
     9  H    2.799187   2.163531   2.745103   3.774959   3.007165
    10  H    3.457443   2.147232   2.716546   3.694361   2.438121
    11  C    1.513998   2.540027   2.946366   2.681845   3.968192
    12  O    2.381042   3.298846   3.822797   3.382009   4.736096
    13  N    1.473185   2.480926   3.836317   4.128425   4.605809
    14  H    2.051568   2.486047   3.992619   4.462577   4.570321
    15  H    2.053796   3.296634   4.582846   4.899210   5.411706
    16  Cu   2.925236   3.690331   4.781598   4.633926   5.500112
    17  H    6.961926   7.645425   9.012218   9.055748   9.560202
    18  H    8.392233   8.883779  10.078516   9.923619  10.529438
    19  H    8.521100   9.250639  10.361674  10.092344  10.952889
    20  C    8.251097   8.923216  10.134284   9.973018  10.683810
    21  C    6.922534   7.694750   8.966716   8.884932   9.574381
    22  H    7.341304   8.424725   9.559517   9.355750  10.338787
    23  C    7.082873   8.107202   9.355021   9.267345  10.089030
    24  H    6.336380   7.456245   8.724619   8.705383   9.503223
    25  O    6.882650   7.665138   8.563367   8.132684   9.230716
    26  C    5.723921   6.396814   7.591559   7.447335   8.179922
    27  H    9.057410   9.769161  11.034941  10.925197  11.590685
    28  N    4.492504   5.190415   6.503524   6.517252   7.109503
    29  C    5.651812   6.442789   7.423946   7.082850   8.102502
    30  O    4.740063   5.602494   6.461867   6.055222   7.209963
    31  H    7.011759   7.824569   8.580511   8.045937   9.281597
    32  H    8.004420   9.032004  10.324569  10.284301  11.048478
    33  Cl   4.099056   3.911888   4.747004   4.513511   5.039770
    34  H    2.127648   1.087336   2.129887   2.465895   2.471615
    35  H    1.086312   2.164790   2.915908   3.383730   3.852865
    36  O    2.440829   3.240502   3.058025   2.621747   4.108704
    37  H    2.477771   3.144638   2.796934   2.612590   3.842923
    38  H    6.102647   6.532022   7.685659   7.524331   8.151151
    39  H    4.618223   5.509940   6.872174   6.962106   7.548027
    40  H    4.679248   5.123806   6.507900   6.633402   6.986183
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788180   0.000000
     8  H    3.799500   1.085492   0.000000
     9  H    2.591728   1.086592   1.756441   0.000000
    10  H    3.118682   1.084503   1.745003   1.757411   0.000000
    11  C    3.240439   3.864971   4.227027   4.136042   4.671869
    12  O    4.311671   4.662816   4.869677   5.114107   5.405287
    13  N    4.245354   3.058320   2.759038   3.545982   3.986257
    14  H    4.466011   2.622991   2.038984   3.257402   3.456525
    15  H    4.810031   3.669966   3.264372   3.936132   4.678409
    16  Cu   5.444018   4.684155   4.462897   5.372930   5.388249
    17  H    9.668065   8.012117   7.253943   8.727801   8.608741
    18  H   10.887379   9.471062   8.851207  10.324665   9.916414
    19  H   11.090395  10.009384   9.469938  10.772469  10.584517
    20  C   10.867747   9.538300   8.911367  10.314720  10.090204
    21  C    9.628709   8.256688   7.606242   8.968398   8.890080
    22  H   10.076487   9.160735   8.627234   9.712622   9.947459
    23  C    9.880445   8.686614   8.052527   9.252603   9.455038
    24  H    9.165797   7.974483   7.335747   8.454946   8.809014
    25  O    9.265743   8.693605   8.379630   9.413383   9.308837
    26  C    8.313680   7.108415   6.582815   7.878286   7.704293
    27  H   11.736305  10.287923   9.590691  11.032561  10.856422
    28  N    7.164110   5.765541   5.182702   6.494782   6.422828
    29  C    8.116294   7.423246   7.090755   8.137480   8.063969
    30  O    7.104717   6.720018   6.528160   7.370585   7.403648
    31  H    9.252267   8.970168   8.760304   9.651012   9.596430
    32  H   10.826827   9.508372   8.804678  10.048833  10.276337
    33  Cl   5.729076   4.885321   4.808636   5.852910   5.123262
    34  H    3.050644   2.145656   2.527268   3.052160   2.465248
    35  H    2.774241   2.662269   2.944443   2.507861   3.690281
    36  O    3.026579   4.520805   5.081260   4.557327   5.270599
    37  H    2.444231   4.213181   4.867435   4.042370   4.964538
    38  H    8.509255   7.233103   6.728949   8.103610   7.690952
    39  H    7.410303   5.957059   5.296022   6.559554   6.716923
    40  H    7.221138   5.500297   4.817680   6.307465   6.044252
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214706   0.000000
    13  N    2.386668   2.626810   0.000000
    14  H    3.230637   3.489215   1.007428   0.000000
    15  H    2.853067   3.114109   1.009424   1.610772   0.000000
    16  Cu   2.767463   2.013504   2.078171   2.618292   2.593303
    17  H    7.189193   6.452035   5.553720   5.488047   5.469984
    18  H    8.339698   7.374147   7.149624   7.137515   7.303721
    19  H    8.219202   7.165089   7.352853   7.570665   7.383482
    20  C    8.142609   7.174695   6.982797   7.074356   7.002607
    21  C    6.917741   6.051532   5.601695   5.714613   5.538414
    22  H    7.023712   6.114041   6.185725   6.603730   5.906414
    23  C    6.991105   6.177494   5.798451   6.077307   5.492784
    24  H    6.333097   5.652000   5.051705   5.368570   4.616742
    25  O    6.264205   5.110349   5.994764   6.452672   6.143690
    26  C    5.635070   4.717197   4.516996   4.688754   4.670317
    27  H    9.023406   8.100169   7.728778   7.776955   7.653983
    28  N    4.686229   4.001811   3.168537   3.261530   3.312943
    29  C    5.164853   4.069416   4.709724   5.154803   4.888064
    30  O    4.063121   2.924793   4.019355   4.634201   4.253673
    31  H    6.198670   5.008823   6.292594   6.857186   6.456826
    32  H    7.992443   7.224172   6.676377   6.885540   6.296694
    33  Cl   4.043846   3.394782   3.657563   3.680301   4.525227
    34  H    2.828956   3.199762   2.569463   2.460724   3.543311
    35  H    2.125716   3.169028   2.116071   2.612561   2.247802
    36  O    1.299240   2.163071   3.578386   4.397577   3.902972
    37  H    1.894939   2.982641   3.803642   4.522118   4.066060
    38  H    6.047848   5.118566   4.964480   5.003044   5.294848
    39  H    4.903732   4.344489   3.211491   3.341306   3.042148
    40  H    5.116469   4.559938   3.331506   3.113951   3.593690
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.545277   0.000000
    18  H    5.598616   2.469755   0.000000
    19  H    5.655672   3.037759   1.759250   0.000000
    20  C    5.463067   2.115580   1.086026   1.083245   0.000000
    21  C    4.277565   1.087878   2.168586   2.175322   1.524766
    22  H    4.850918   3.047571   3.784941   2.608188   2.785051
    23  C    4.669853   2.131767   3.473578   2.786794   2.524679
    24  H    4.228724   2.509439   4.328564   3.799993   3.485768
    25  O    4.042957   3.945268   3.426091   2.447794   3.035698
    26  C    2.915523   2.088275   2.758053   2.901726   2.555481
    27  H    6.361774   2.413548   1.755012   1.754729   1.085245
    28  N    2.033360   2.550852   4.007892   4.316155   3.835825
    29  C    2.782288   3.440895   3.613720   3.108990   3.286217
    30  O    2.066546   4.351432   4.788166   4.303897   4.482562
    31  H    4.316705   4.872594   4.334731   3.245289   3.949703
    32  H    5.693405   2.442494   3.754451   3.111472   2.758433
    33  Cl   2.413719   5.414875   5.690932   6.221019   6.000138
    34  H    3.230726   7.092261   8.116751   8.584653   8.254062
    35  H    3.832981   7.605155   9.219044   9.289288   9.003235
    36  O    4.008024   8.408965   9.512071   9.271461   9.278130
    37  H    4.649403   8.978850  10.224947  10.050413   9.994255
    38  H    3.309927   2.497469   2.401622   3.037203   2.645214
    39  H    2.559123   2.456893   4.404839   4.553951   4.031203
    40  H    2.560974   2.614728   4.068198   4.759274   4.110175
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171259   0.000000
    23  C    1.525768   1.086233   0.000000
    24  H    2.189046   1.758776   1.086696   0.000000
    25  O    2.921071   2.731584   3.273423   3.803716   0.000000
    26  C    1.541902   2.888665   2.554830   2.788311   2.377699
    27  H    2.143764   3.127058   2.762188   3.758232   3.992897
    28  N    2.513029   3.702650   3.168415   2.874983   3.591842
    29  C    2.590522   2.818490   3.037225   3.249317   1.298301
    30  O    3.621131   3.596633   3.848101   3.757445   2.202251
    31  H    3.843170   3.298432   4.003822   4.439322   0.961266
    32  H    2.149628   1.752240   1.084610   1.746354   4.168791
    33  Cl   5.245379   6.387653   6.182277   6.048415   4.774052
    34  H    7.129885   8.037004   7.716564   7.186807   7.048836
    35  H    7.606899   7.881553   7.606739   6.757169   7.694682
    36  O    8.078864   7.974554   8.042069   7.365820   7.182297
    37  H    8.733379   8.678983   8.676077   7.928640   8.038194
    38  H    2.152607   3.786785   3.468368   3.819963   2.705347
    39  H    2.537502   3.427927   2.760020   2.187252   4.032338
    40  H    2.916393   4.492249   3.819813   3.582221   4.334493
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479221   0.000000
    28  N    1.476150   4.603434   0.000000
    29  C    1.511649   4.273491   2.402941   0.000000
    30  O    2.390541   5.447187   2.629028   1.214384   0.000000
    31  H    3.216240   4.866461   4.267645   1.866533   2.289155
    32  H    3.483236   2.551824   4.068094   4.079636   4.929871
    33  Cl   3.748119   6.995359   3.320291   3.791214   3.417803
    34  H    5.762826   9.138306   4.665157   5.855725   5.108816
    35  H    6.528078   9.747166   5.242576   6.471221   5.554929
    36  O    6.815145  10.163781   5.938303   6.187540   5.017219
    37  H    7.504350  10.848862   6.504534   6.992944   5.852345
    38  H    1.086709   3.633483   2.073843   2.071766   2.925115
    39  H    2.053677   4.623117   1.009957   2.918170   3.117927
    40  H    2.043715   4.814969   1.008321   3.214636   3.491178
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899212   0.000000
    33  Cl   5.058285   7.160762   0.000000
    34  H    7.248886   8.660805   2.922302   0.000000
    35  H    7.809730   8.468565   5.177813   3.021090   0.000000
    36  O    6.978466   9.039601   5.141161   3.729222   2.607043
    37  H    7.878174   9.638731   5.747307   3.872656   2.295979
    38  H    3.533134   4.281825   3.369112   5.752916   7.000989
    39  H    4.699094   3.568377   4.237671   5.158732   5.190850
    40  H    5.064165   4.580632   3.232126   4.518691   5.445929
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957534   0.000000
    38  H    7.245530   7.941197   0.000000
    39  H    6.112071   6.610237   2.875323   0.000000
    40  H    6.408422   6.896832   2.206086   1.614074   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.44D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.830034   -0.089714   -0.987505
      2          6           0       -3.631700   -0.856381    0.093642
      3          6           0       -4.803807   -0.062557    0.659362
      4          1           0       -4.492078    0.837087    1.178527
      5          1           0       -5.332574   -0.679273    1.377356
      6          1           0       -5.517813    0.208846   -0.114912
      7          6           0       -4.129233   -2.181501   -0.478278
      8          1           0       -3.334924   -2.807159   -0.873141
      9          1           0       -4.846972   -2.009185   -1.275673
     10          1           0       -4.623241   -2.749490    0.302422
     11          6           0       -2.508815    1.326448   -0.559140
     12          8           0       -1.438157    1.602937   -0.056392
     13          7           0       -1.533474   -0.747353   -1.225658
     14          1           0       -1.608686   -1.736855   -1.052050
     15          1           0       -1.267546   -0.654288   -2.194966
     16         29           0       -0.075220    0.121145   -0.026492
     17          1           0        3.870969   -1.973682   -0.862454
     18          1           0        5.167538   -1.436668    1.169840
     19          1           0        5.554673    0.148450    0.512201
     20          6           0        5.290102   -0.869247    0.251981
     21          6           0        4.030859   -0.928688   -0.605740
     22          1           0        4.408049    0.905523   -1.704721
     23          6           0        4.193342   -0.140806   -1.902200
     24          1           0        3.313037   -0.190302   -2.537432
     25          8           0        3.597653    1.587620    0.813126
     26          6           0        2.756906   -0.542099    0.172113
     27          1           0        6.119426   -1.301733   -0.298414
     28          7           0        1.525357   -1.056022   -0.458909
     29          6           0        2.548611    0.935598    0.413172
     30          8           0        1.463572    1.465287    0.283366
     31          1           0        3.376455    2.506548    0.988267
     32          1           0        5.021995   -0.544136   -2.474074
     33         17           0       -0.367197   -0.656521    2.239788
     34          1           0       -2.935963   -1.056148    0.905025
     35          1           0       -3.412853   -0.049933   -1.903372
     36          8           0       -3.386336    2.271446   -0.717128
     37          1           0       -4.186807    1.977008   -1.152356
     38          1           0        2.810440   -0.976378    1.166835
     39          1           0        1.648507   -1.113281   -1.459694
     40          1           0        1.357692   -1.998313   -0.141596
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6806113      0.1711615      0.1667734
 Leave Link  202 at Tue Jul 20 16:45:15 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.2873854915 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2761
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.50D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    367.888 Ang**2
 GePol: Cavity volume                                =    400.733 Ang**3
 Leave Link  301 at Tue Jul 20 16:45:16 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.44D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   591   591   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 16:45:16 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 16:45:17 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.003428   -0.000029   -0.000374 Ang=   0.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74857690099    
 Leave Link  401 at Tue Jul 20 16:45:22 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22869363.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for    841.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.71D-15 for   2531   2140.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for    310.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.69D-12 for   2160   1960.
 E= -2905.09645070328    
 DIIS: error= 2.65D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09645070328     IErMin= 1 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 7.53D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 RMSDP=2.64D-04 MaxDP=4.48D-02              OVMax= 2.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.64D-04    CP:  1.00D+00
 E= -2905.09671838180     Delta-E=       -0.000267678522 Rises=F Damp=F
 DIIS: error= 5.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09671838180     IErMin= 2 ErrMin= 5.61D-05
 ErrMax= 5.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 7.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=5.86D-03 DE=-2.68D-04 OVMax= 7.62D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  1.00D+00  1.05D+00
 E= -2905.09672675079     Delta-E=       -0.000008368990 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09672675079     IErMin= 3 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 1.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-01 0.498D+00 0.561D+00
 Coeff:     -0.592D-01 0.498D+00 0.561D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.24D-06 MaxDP=2.04D-03 DE=-8.37D-06 OVMax= 3.06D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  1.00D+00  1.06D+00  9.01D-01
 E= -2905.09672838185     Delta-E=       -0.000001631061 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09672838185     IErMin= 4 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 9.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-02-0.456D-02 0.244D+00 0.766D+00
 Coeff:     -0.570D-02-0.456D-02 0.244D+00 0.766D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=1.02D-03 DE=-1.63D-06 OVMax= 1.74D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  1.00D+00  1.06D+00  9.80D-01  1.08D+00
 E= -2905.09672872574     Delta-E=       -0.000000343887 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09672872574     IErMin= 5 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 1.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-02-0.509D-01 0.726D-01 0.387D+00 0.588D+00
 Coeff:      0.274D-02-0.509D-01 0.726D-01 0.387D+00 0.588D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.34D-04 DE=-3.44D-07 OVMax= 1.37D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.26D-07    CP:  1.00D+00  1.06D+00  9.95D-01  1.11D+00  1.04D+00
 E= -2905.09672885059     Delta-E=       -0.000000124847 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09672885059     IErMin= 6 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 2.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-02-0.163D-01-0.141D-01 0.835D-02 0.225D+00 0.795D+00
 Coeff:      0.174D-02-0.163D-01-0.141D-01 0.835D-02 0.225D+00 0.795D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.54D-07 MaxDP=1.09D-04 DE=-1.25D-07 OVMax= 1.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.35D-07    CP:  1.00D+00  1.06D+00  9.97D-01  1.16D+00  1.14D+00
                    CP:  1.43D+00
 E= -2905.09672897167     Delta-E=       -0.000000121084 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09672897167     IErMin= 7 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 9.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-03 0.253D-01-0.512D-01-0.242D+00-0.281D+00 0.316D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.951D-03 0.253D-01-0.512D-01-0.242D+00-0.281D+00 0.316D+00
 Coeff:      0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.64D-04 DE=-1.21D-07 OVMax= 2.94D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.96D-07    CP:  1.00D+00  1.06D+00  1.00D+00  1.19D+00  1.39D+00
                    CP:  2.19D+00  1.73D+00
 E= -2905.09672917022     Delta-E=       -0.000000198548 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09672917022     IErMin= 8 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 7.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-02 0.269D-01 0.258D-02-0.758D-01-0.326D+00-0.853D+00
 Coeff-Com:  0.286D+00 0.194D+01
 Coeff:     -0.226D-02 0.269D-01 0.258D-02-0.758D-01-0.326D+00-0.853D+00
 Coeff:      0.286D+00 0.194D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=3.60D-04 DE=-1.99D-07 OVMax= 6.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.79D-07    CP:  1.00D+00  1.06D+00  1.01D+00  1.19D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09672948189     Delta-E=       -0.000000311669 Rises=F Damp=F
 DIIS: error= 8.85D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09672948189     IErMin= 9 ErrMin= 8.85D-06
 ErrMax= 8.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 5.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.165D-01 0.556D-01 0.219D+00 0.181D+00-0.733D+00
 Coeff-Com: -0.114D+01 0.813D+00 0.162D+01
 Coeff:      0.134D-03-0.165D-01 0.556D-01 0.219D+00 0.181D+00-0.733D+00
 Coeff:     -0.114D+01 0.813D+00 0.162D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.13D-06 MaxDP=4.34D-04 DE=-3.12D-07 OVMax= 7.73D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.00D+00  1.06D+00  1.03D+00  1.18D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.09672969239     Delta-E=       -0.000000210506 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09672969239     IErMin=10 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-03-0.165D-01 0.203D-01 0.108D+00 0.191D+00 0.268D-01
 Coeff-Com: -0.497D+00-0.389D+00 0.551D+00 0.100D+01
 Coeff:      0.898D-03-0.165D-01 0.203D-01 0.108D+00 0.191D+00 0.268D-01
 Coeff:     -0.497D+00-0.389D+00 0.551D+00 0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.60D-04 DE=-2.11D-07 OVMax= 3.01D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.01D-07    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
 E= -2905.09672971901     Delta-E=       -0.000000026615 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09672971901     IErMin=11 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 5.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.970D-03-0.359D-02-0.858D-02 0.106D-01 0.101D+00
 Coeff-Com:  0.564D-01-0.167D+00-0.130D+00 0.191D+00 0.951D+00
 Coeff:      0.155D-03-0.970D-03-0.359D-02-0.858D-02 0.106D-01 0.101D+00
 Coeff:      0.564D-01-0.167D+00-0.130D+00 0.191D+00 0.951D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=4.95D-05 DE=-2.66D-08 OVMax= 5.80D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.18D+00
 E= -2905.09672972171     Delta-E=       -0.000000002707 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09672972171     IErMin=12 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-03 0.326D-02-0.502D-02-0.245D-01-0.356D-01 0.153D-01
 Coeff-Com:  0.118D+00 0.442D-01-0.151D+00-0.156D+00 0.235D+00 0.957D+00
 Coeff:     -0.152D-03 0.326D-02-0.502D-02-0.245D-01-0.356D-01 0.153D-01
 Coeff:      0.118D+00 0.442D-01-0.151D+00-0.156D+00 0.235D+00 0.957D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=2.33D-05 DE=-2.71D-09 OVMax= 2.59D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.61D-08    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.24D+00  1.18D+00
 E= -2905.09672972332     Delta-E=       -0.000000001610 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09672972332     IErMin=13 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-10 BMatP= 8.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03 0.165D-02 0.139D-02 0.652D-04-0.159D-01-0.757D-01
 Coeff-Com: -0.151D-01 0.144D+00 0.575D-01-0.181D+00-0.708D+00 0.224D+00
 Coeff-Com:  0.157D+01
 Coeff:     -0.164D-03 0.165D-02 0.139D-02 0.652D-04-0.159D-01-0.757D-01
 Coeff:     -0.151D-01 0.144D+00 0.575D-01-0.181D+00-0.708D+00 0.224D+00
 Coeff:      0.157D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.95D-05 DE=-1.61D-09 OVMax= 4.63D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.16D-08    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.27D+00  1.64D+00  2.25D+00
 E= -2905.09672972587     Delta-E=       -0.000000002547 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09672972587     IErMin=14 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 6.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-03-0.463D-02 0.978D-02 0.438D-01 0.510D-01-0.749D-01
 Coeff-Com: -0.227D+00 0.311D-01 0.301D+00 0.154D+00-0.958D+00-0.156D+01
 Coeff-Com:  0.124D+01 0.199D+01
 Coeff:      0.152D-03-0.463D-02 0.978D-02 0.438D-01 0.510D-01-0.749D-01
 Coeff:     -0.227D+00 0.311D-01 0.301D+00 0.154D+00-0.958D+00-0.156D+01
 Coeff:      0.124D+01 0.199D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=2.87D-05 DE=-2.55D-09 OVMax= 1.06D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.00D+00  1.06D+00  1.04D+00  1.17D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.38D+00  2.66D+00  3.00D+00  2.84D+00
 E= -2905.09672972956     Delta-E=       -0.000000003692 Rises=F Damp=F
 DIIS: error= 4.50D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09672972956     IErMin=15 ErrMin= 4.50D-07
 ErrMax= 4.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.269D-02 0.362D-02 0.188D-01 0.290D-01 0.337D-02
 Coeff-Com: -0.906D-01-0.509D-01 0.101D+00 0.146D+00-0.115D+00-0.761D+00
 Coeff-Com: -0.114D+00 0.837D+00 0.996D+00
 Coeff:      0.134D-03-0.269D-02 0.362D-02 0.188D-01 0.290D-01 0.337D-02
 Coeff:     -0.906D-01-0.509D-01 0.101D+00 0.146D+00-0.115D+00-0.761D+00
 Coeff:     -0.114D+00 0.837D+00 0.996D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=2.33D-05 DE=-3.69D-09 OVMax= 4.90D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.45D+00  2.94D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2905.09672973019     Delta-E=       -0.000000000630 Rises=F Damp=F
 DIIS: error= 9.53D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09672973019     IErMin=16 ErrMin= 9.53D-08
 ErrMax= 9.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-05 0.262D-03-0.103D-02-0.414D-02-0.251D-02 0.151D-01
 Coeff-Com:  0.231D-01-0.191D-01-0.354D-01 0.714D-02 0.164D+00 0.124D+00
 Coeff-Com: -0.281D+00-0.197D+00 0.252D+00 0.955D+00
 Coeff:      0.323D-05 0.262D-03-0.103D-02-0.414D-02-0.251D-02 0.151D-01
 Coeff:      0.231D-01-0.191D-01-0.354D-01 0.714D-02 0.164D+00 0.124D+00
 Coeff:     -0.281D+00-0.197D+00 0.252D+00 0.955D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.09D-08 MaxDP=4.99D-06 DE=-6.30D-10 OVMax= 1.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.47D+00  2.99D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.29D+00
 E= -2905.09672973017     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 4.51D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.09672973019     IErMin=17 ErrMin= 4.51D-08
 ErrMax= 4.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-04 0.448D-03-0.880D-03-0.393D-02-0.502D-02 0.590D-02
 Coeff-Com:  0.189D-01 0.514D-03-0.259D-01-0.158D-01 0.730D-01 0.141D+00
 Coeff-Com: -0.850D-01-0.178D+00-0.350D-01 0.337D+00 0.772D+00
 Coeff:     -0.163D-04 0.448D-03-0.880D-03-0.393D-02-0.502D-02 0.590D-02
 Coeff:      0.189D-01 0.514D-03-0.259D-01-0.158D-01 0.730D-01 0.141D+00
 Coeff:     -0.850D-01-0.178D+00-0.350D-01 0.337D+00 0.772D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.67D-09 MaxDP=1.51D-06 DE= 2.36D-11 OVMax= 1.77D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.32D+00  1.20D+00
 E= -2905.09672973013     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 3.81D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.09672973019     IErMin=18 ErrMin= 3.81D-08
 ErrMax= 3.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 3.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-05 0.372D-04 0.371D-04 0.126D-03-0.665D-03-0.185D-02
 Coeff-Com: -0.179D-02 0.503D-02 0.255D-02-0.526D-02-0.237D-01 0.112D-02
 Coeff-Com:  0.506D-01 0.917D-02-0.711D-01-0.168D+00 0.160D+00 0.104D+01
 Coeff:     -0.439D-05 0.372D-04 0.371D-04 0.126D-03-0.665D-03-0.185D-02
 Coeff:     -0.179D-02 0.503D-02 0.255D-02-0.526D-02-0.237D-01 0.112D-02
 Coeff:      0.506D-01 0.917D-02-0.711D-01-0.168D+00 0.160D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.90D-09 MaxDP=1.36D-06 DE= 3.64D-11 OVMax= 8.96D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.21D-09    CP:  1.00D+00  1.06D+00  1.04D+00  1.16D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.34D+00  1.28D+00  1.52D+00
 E= -2905.09672973023     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09672973023     IErMin=19 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-05-0.137D-03 0.295D-03 0.124D-02 0.160D-02-0.237D-02
 Coeff-Com: -0.583D-02 0.233D-03 0.850D-02 0.438D-02-0.258D-01-0.440D-01
 Coeff-Com:  0.310D-01 0.586D-01 0.234D-02-0.121D+00-0.232D+00 0.118D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.454D-05-0.137D-03 0.295D-03 0.124D-02 0.160D-02-0.237D-02
 Coeff:     -0.583D-02 0.233D-03 0.850D-02 0.438D-02-0.258D-01-0.440D-01
 Coeff:      0.310D-01 0.586D-01 0.234D-02-0.121D+00-0.232D+00 0.118D+00
 Coeff:      0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.23D-09 MaxDP=7.89D-07 DE=-1.01D-10 OVMax= 7.71D-07

 Error on total polarization charges =  0.01639
 SCF Done:  E(UBHandHLYP) =  -2905.09672973     A.U. after   19 cycles
            NFock= 19  Conv=0.42D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900684198669D+03 PE=-1.120704330346D+04 EE= 3.234974989565D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 16:54:35 2021, MaxMem=  4294967296 cpu:      8791.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96535522D+02


 **** Warning!!: The largest beta MO coefficient is  0.95483921D+02

 Leave Link  801 at Tue Jul 20 16:54:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 16:54:37 2021, MaxMem=  4294967296 cpu:        20.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 16:54:37 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 17:09:12 2021, MaxMem=  4294967296 cpu:     13957.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 5.51D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 9.22D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-03 4.59D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-05 6.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-07 3.20D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-09 2.69D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.72D-11 2.45D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.81D-13 2.16D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.63D-15 4.14D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.14D-16 1.59D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.87D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 18:39:43 2021, MaxMem=  4294967296 cpu:     86656.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 20 18:40:02 2021, MaxMem=  4294967296 cpu:       300.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 18:40:02 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 18:50:05 2021, MaxMem=  4294967296 cpu:      9593.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.85174973D-01-1.08389170D+00-5.33196578D+00
 Polarizability= 2.47169684D+02-1.89282584D+00 2.06417140D+02
                 5.22859756D+00 8.71986362D-01 1.98998652D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005537    0.000032658   -0.000004266
      2        6          -0.000006117   -0.000017762   -0.000000491
      3        6          -0.000003054   -0.000001453   -0.000005669
      4        1           0.000003326   -0.000006795   -0.000009377
      5        1           0.000001767   -0.000003652   -0.000003429
      6        1          -0.000000653   -0.000005303   -0.000010222
      7        6          -0.000002614   -0.000000926    0.000010503
      8        1           0.000005773    0.000003324    0.000010889
      9        1           0.000002654    0.000015715    0.000005945
     10        1          -0.000001364    0.000007558    0.000010596
     11        6          -0.000004055    0.000018851    0.000038057
     12        8           0.000000604   -0.000026052   -0.000035035
     13        7          -0.000011157   -0.000022023   -0.000037477
     14        1          -0.000021851    0.000018355    0.000007880
     15        1          -0.000020623   -0.000000134    0.000001765
     16       29           0.000040208    0.000023452    0.000012767
     17        1           0.000005014    0.000004413    0.000010049
     18        1          -0.000000760   -0.000005943    0.000009609
     19        1           0.000000649   -0.000005936    0.000002218
     20        6           0.000000159   -0.000000698    0.000005731
     21        6           0.000002521   -0.000006105   -0.000000789
     22        1          -0.000008445   -0.000008978   -0.000011474
     23        6          -0.000004348   -0.000000933   -0.000011938
     24        1           0.000007259    0.000012946    0.000013081
     25        8           0.000001838    0.000000727    0.000005446
     26        6          -0.000001212    0.000013506    0.000007084
     27        1           0.000000471   -0.000001343    0.000006610
     28        7           0.000006292    0.000025696    0.000007697
     29        6           0.000007712   -0.000032344   -0.000009543
     30        8          -0.000003967    0.000001078    0.000004312
     31        1           0.000000000   -0.000010795   -0.000005956
     32        1          -0.000001732    0.000005176    0.000000831
     33       17           0.000001460   -0.000012507    0.000001884
     34        1          -0.000004682   -0.000001951    0.000009025
     35        1           0.000023330   -0.000010636   -0.000054473
     36        8           0.000002243   -0.000013799   -0.000046764
     37        1          -0.000010120    0.000011822    0.000043719
     38        1           0.000008636   -0.000007613    0.000008731
     39        1          -0.000004733    0.000000054    0.000001847
     40        1          -0.000015966    0.000008348    0.000010631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054473 RMS     0.000014363
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 18:50:06 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000055974 RMS     0.000011624
 Search for a local minimum.
 Step number  13 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11624D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.45D-06 DEPred=-1.76D-06 R= 4.80D+00
 TightC=F SS=  1.41D+00  RLast= 6.09D-02 DXNew= 6.6812D-01 1.8271D-01
 Trust test= 4.80D+00 RLast= 6.09D-02 DXMaxT set to 3.97D-01
 ITU=  1  1  1 -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00045   0.00085   0.00156   0.00194   0.00210
     Eigenvalues ---    0.00242   0.00300   0.00324   0.00410   0.00579
     Eigenvalues ---    0.00669   0.00914   0.01282   0.01423   0.01630
     Eigenvalues ---    0.01795   0.02016   0.02575   0.02914   0.03369
     Eigenvalues ---    0.03571   0.03622   0.03663   0.03800   0.03830
     Eigenvalues ---    0.04063   0.04217   0.04388   0.04437   0.04554
     Eigenvalues ---    0.04573   0.04717   0.04733   0.04763   0.04780
     Eigenvalues ---    0.04842   0.04870   0.04932   0.04946   0.04968
     Eigenvalues ---    0.04988   0.05070   0.05241   0.05343   0.05513
     Eigenvalues ---    0.05743   0.05886   0.06146   0.06718   0.07569
     Eigenvalues ---    0.07942   0.10043   0.12203   0.12618   0.12697
     Eigenvalues ---    0.12826   0.13013   0.13045   0.13075   0.13558
     Eigenvalues ---    0.14417   0.14501   0.15088   0.15167   0.15628
     Eigenvalues ---    0.15698   0.16086   0.16666   0.17432   0.17599
     Eigenvalues ---    0.18733   0.19239   0.19502   0.20188   0.21173
     Eigenvalues ---    0.22505   0.23766   0.24575   0.27429   0.27503
     Eigenvalues ---    0.30006   0.30519   0.31059   0.31084   0.31689
     Eigenvalues ---    0.31721   0.33265   0.34318   0.34852   0.34925
     Eigenvalues ---    0.35014   0.35059   0.35165   0.35191   0.35317
     Eigenvalues ---    0.35323   0.35474   0.35507   0.35729   0.36113
     Eigenvalues ---    0.36204   0.36228   0.36379   0.37295   0.46880
     Eigenvalues ---    0.47001   0.47519   0.47833   0.49668   0.50337
     Eigenvalues ---    0.54990   0.55775   0.81655   0.82171
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.25807008D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -4.27D-05 SmlDif=  1.00D-05
 RMS Error=  0.6492199024D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99109    0.04652   -0.06720   -0.01214    0.04173
 Iteration  1 RMS(Cart)=  0.00336759 RMS(Int)=  0.00000261
 Iteration  2 RMS(Cart)=  0.00000603 RMS(Int)=  0.00000077
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000077
 ITry= 1 IFail=0 DXMaxC= 1.34D-02 DCOld= 1.00D+10 DXMaxT= 3.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92714  -0.00001  -0.00006  -0.00005  -0.00010   2.92704
    R2        2.86104   0.00003   0.00003   0.00018   0.00021   2.86126
    R3        2.78392   0.00004  -0.00002   0.00008   0.00006   2.78397
    R4        2.05283   0.00006   0.00002   0.00014   0.00016   2.05299
    R5        2.88084  -0.00001  -0.00001   0.00003   0.00001   2.88086
    R6        2.88490  -0.00001   0.00001  -0.00004  -0.00004   2.88486
    R7        2.05477   0.00001   0.00001   0.00000   0.00001   2.05477
    R8        2.04934   0.00000   0.00000  -0.00002  -0.00002   2.04933
    R9        2.04881   0.00000  -0.00001   0.00000  -0.00001   2.04879
   R10        2.05534   0.00000   0.00001   0.00003   0.00004   2.05538
   R11        2.05128  -0.00001   0.00000  -0.00003  -0.00003   2.05125
   R12        2.05336   0.00000   0.00000  -0.00001  -0.00001   2.05335
   R13        2.04941   0.00001   0.00000   0.00002   0.00002   2.04943
   R14        2.29546  -0.00003  -0.00002   0.00000  -0.00002   2.29544
   R15        2.45521   0.00000   0.00003  -0.00003  -0.00001   2.45520
   R16        3.80497  -0.00002   0.00018  -0.00040  -0.00021   3.80476
   R17        1.90376   0.00001   0.00001   0.00000   0.00001   1.90377
   R18        1.90754   0.00001   0.00000   0.00001   0.00001   1.90755
   R19        3.92717  -0.00001  -0.00013   0.00025   0.00012   3.92729
   R20        3.84249   0.00000   0.00016   0.00000   0.00016   3.84266
   R21        3.90521   0.00001   0.00003   0.00028   0.00030   3.90551
   R22        4.56127   0.00000  -0.00053   0.00001  -0.00051   4.56075
   R23        2.05579   0.00000   0.00000  -0.00001  -0.00001   2.05578
   R24        2.05229   0.00000   0.00000  -0.00001  -0.00001   2.05228
   R25        2.04704   0.00000   0.00000   0.00000   0.00000   2.04704
   R26        2.88139   0.00000  -0.00001  -0.00003  -0.00004   2.88135
   R27        2.05082   0.00000   0.00000   0.00000   0.00000   2.05082
   R28        2.88328   0.00001   0.00000   0.00003   0.00003   2.88332
   R29        2.91377   0.00000  -0.00001   0.00012   0.00011   2.91389
   R30        2.05268   0.00001  -0.00001   0.00004   0.00004   2.05272
   R31        2.05356   0.00000   0.00001  -0.00001   0.00000   2.05355
   R32        2.04962   0.00000   0.00000  -0.00001  -0.00001   2.04961
   R33        2.45343   0.00000   0.00001   0.00005   0.00006   2.45349
   R34        1.81653   0.00000   0.00001  -0.00002  -0.00001   1.81652
   R35        2.78952  -0.00001  -0.00003   0.00008   0.00005   2.78957
   R36        2.85660   0.00001  -0.00006   0.00004  -0.00002   2.85659
   R37        2.05358   0.00000   0.00000  -0.00007  -0.00007   2.05352
   R38        1.90854   0.00000   0.00000  -0.00002  -0.00002   1.90852
   R39        1.90545   0.00000   0.00000   0.00000   0.00000   1.90545
   R40        2.29485  -0.00001  -0.00002  -0.00005  -0.00007   2.29479
   R41        1.80948  -0.00004   0.00000  -0.00007  -0.00008   1.80940
    A1        1.95551  -0.00004   0.00005  -0.00036  -0.00031   1.95519
    A2        1.92557   0.00003  -0.00002   0.00024   0.00023   1.92580
    A3        1.90595   0.00001  -0.00002   0.00012   0.00011   1.90606
    A4        1.85102   0.00000   0.00003  -0.00027  -0.00025   1.85077
    A5        1.89454   0.00002  -0.00012   0.00026   0.00014   1.89468
    A6        1.93076  -0.00001   0.00007   0.00001   0.00007   1.93083
    A7        1.98144  -0.00002  -0.00013  -0.00018  -0.00032   1.98112
    A8        1.91432   0.00004   0.00000   0.00033   0.00033   1.91465
    A9        1.85523  -0.00001   0.00004   0.00010   0.00014   1.85537
   A10        1.91818  -0.00002  -0.00006  -0.00014  -0.00020   1.91798
   A11        1.88674   0.00001   0.00007   0.00009   0.00016   1.88690
   A12        1.90563  -0.00001   0.00010  -0.00020  -0.00010   1.90553
   A13        1.96993   0.00000   0.00000   0.00008   0.00008   1.97000
   A14        1.90131   0.00000   0.00008  -0.00002   0.00006   1.90137
   A15        1.95034  -0.00001  -0.00011  -0.00001  -0.00012   1.95022
   A16        1.87030   0.00000  -0.00001  -0.00001  -0.00002   1.87028
   A17        1.89916   0.00000   0.00004   0.00002   0.00005   1.89921
   A18        1.86838   0.00000   0.00002  -0.00007  -0.00006   1.86833
   A19        1.98024   0.00000   0.00009  -0.00002   0.00007   1.98031
   A20        1.93108   0.00001  -0.00004   0.00016   0.00012   1.93121
   A21        1.91067  -0.00001  -0.00001  -0.00010  -0.00011   1.91056
   A22        1.88368   0.00000  -0.00004   0.00009   0.00004   1.88373
   A23        1.86849   0.00000   0.00000  -0.00009  -0.00010   1.86839
   A24        1.88646   0.00000   0.00000  -0.00004  -0.00004   1.88642
   A25        2.11416   0.00000   0.00005  -0.00010  -0.00006   2.11410
   A26        2.09745   0.00003  -0.00004   0.00027   0.00023   2.09767
   A27        2.07155  -0.00003   0.00000  -0.00016  -0.00016   2.07139
   A28        2.02113   0.00000  -0.00005   0.00019   0.00013   2.02126
   A29        1.92293   0.00002   0.00001   0.00018   0.00018   1.92311
   A30        1.92403   0.00001   0.00009  -0.00002   0.00007   1.92410
   A31        1.91530  -0.00002   0.00004  -0.00022  -0.00018   1.91512
   A32        1.85012   0.00000   0.00010  -0.00001   0.00009   1.85020
   A33        1.94274  -0.00002  -0.00023   0.00044   0.00021   1.94295
   A34        1.90785   0.00000   0.00000  -0.00036  -0.00036   1.90749
   A35        1.39388   0.00001  -0.00002  -0.00023  -0.00024   1.39364
   A36        1.59839  -0.00001  -0.00006  -0.00037  -0.00042   1.59797
   A37        1.74078   0.00000   0.00011   0.00006   0.00017   1.74095
   A38        1.75961   0.00000  -0.00023   0.00027   0.00004   1.75965
   A39        1.89891   0.00001   0.00000   0.00082   0.00083   1.89973
   A40        1.39215   0.00000  -0.00008   0.00020   0.00012   1.39227
   A41        1.67938   0.00000   0.00050  -0.00013   0.00037   1.67975
   A42        1.73032   0.00000   0.00031  -0.00040  -0.00009   1.73023
   A43        1.89167   0.00000   0.00000   0.00000   0.00000   1.89168
   A44        1.94105   0.00000   0.00001  -0.00002  -0.00001   1.94104
   A45        1.88248   0.00000   0.00000   0.00002   0.00002   1.88250
   A46        1.95354   0.00000  -0.00002   0.00002   0.00000   1.95354
   A47        1.88556   0.00000   0.00000   0.00000   0.00000   1.88556
   A48        1.90740   0.00000   0.00000  -0.00003  -0.00003   1.90737
   A49        1.86666   0.00000   0.00003   0.00000   0.00002   1.86669
   A50        1.88722   0.00000  -0.00001   0.00008   0.00007   1.88729
   A51        1.81157  -0.00001  -0.00003  -0.00004  -0.00007   1.81150
   A52        1.94970   0.00000   0.00001   0.00003   0.00004   1.94974
   A53        1.97011   0.00001   0.00005   0.00010   0.00015   1.97027
   A54        1.96836  -0.00001  -0.00005  -0.00016  -0.00020   1.96816
   A55        1.94334   0.00002  -0.00001   0.00005   0.00004   1.94338
   A56        1.96808  -0.00002  -0.00002  -0.00006  -0.00009   1.96799
   A57        1.91490   0.00000   0.00002   0.00004   0.00007   1.91497
   A58        1.88627   0.00000  -0.00001  -0.00004  -0.00005   1.88622
   A59        1.87869  -0.00001   0.00002  -0.00007  -0.00005   1.87864
   A60        1.86895   0.00001   0.00000   0.00008   0.00008   1.86903
   A61        1.92868   0.00000   0.00001   0.00002   0.00003   1.92870
   A62        1.96749  -0.00003  -0.00007  -0.00030  -0.00038   1.96712
   A63        2.02571   0.00000   0.00007  -0.00062  -0.00055   2.02516
   A64        1.89745   0.00002   0.00001   0.00011   0.00012   1.89757
   A65        1.86872   0.00001  -0.00003   0.00032   0.00029   1.86901
   A66        1.86843   0.00000   0.00008   0.00025   0.00033   1.86876
   A67        1.82500  -0.00001  -0.00005   0.00037   0.00031   1.82531
   A68        1.94364  -0.00001   0.00017   0.00050   0.00067   1.94431
   A69        1.91722   0.00000  -0.00016  -0.00038  -0.00054   1.91668
   A70        1.92112   0.00001   0.00000   0.00011   0.00011   1.92123
   A71        1.91942  -0.00001  -0.00012  -0.00013  -0.00024   1.91918
   A72        1.90663   0.00000   0.00007  -0.00007   0.00000   1.90663
   A73        1.85368   0.00000   0.00003  -0.00007  -0.00004   1.85364
   A74        2.01387   0.00000   0.00002  -0.00032  -0.00030   2.01357
   A75        2.13628   0.00001   0.00000   0.00006   0.00006   2.13634
   A76        2.13229  -0.00001  -0.00003   0.00026   0.00024   2.13253
   A77        1.97973   0.00000   0.00022  -0.00007   0.00015   1.97989
   A78        1.97821   0.00002   0.00000   0.00017   0.00017   1.97839
   A79        3.15349   0.00001  -0.00025   0.00004  -0.00020   3.15329
   A80        2.99227   0.00000  -0.00008  -0.00059  -0.00067   2.99160
   A81        2.83802   0.00000  -0.00057  -0.00006  -0.00062   2.83739
   A82        3.61457   0.00001   0.00030   0.00034   0.00064   3.61520
    D1        0.82165   0.00001   0.00044   0.00178   0.00222   0.82387
    D2        2.97493   0.00000   0.00027   0.00172   0.00198   2.97691
    D3       -1.25022   0.00001   0.00040   0.00171   0.00211  -1.24810
    D4        2.87968   0.00000   0.00050   0.00136   0.00186   2.88155
    D5       -1.25023  -0.00001   0.00033   0.00130   0.00163  -1.24860
    D6        0.80781   0.00000   0.00046   0.00129   0.00176   0.80957
    D7       -1.27788   0.00001   0.00056   0.00161   0.00217  -1.27572
    D8        0.87539   0.00000   0.00039   0.00154   0.00193   0.87732
    D9        2.93343   0.00001   0.00053   0.00153   0.00206   2.93549
   D10        1.67930   0.00002   0.00047   0.00011   0.00059   1.67989
   D11       -1.45408   0.00002   0.00034  -0.00008   0.00026  -1.45381
   D12       -0.42263   0.00001   0.00044   0.00020   0.00064  -0.42198
   D13        2.72718   0.00001   0.00031   0.00001   0.00032   2.72750
   D14       -2.49772   0.00001   0.00041   0.00021   0.00062  -2.49710
   D15        0.65209   0.00001   0.00028   0.00002   0.00030   0.65238
   D16        0.51763   0.00001  -0.00037   0.00218   0.00181   0.51944
   D17        2.55355   0.00003  -0.00019   0.00226   0.00207   2.55562
   D18       -1.62740   0.00003  -0.00012   0.00167   0.00155  -1.62585
   D19        2.63888  -0.00002  -0.00030   0.00171   0.00141   2.64029
   D20       -1.60838   0.00000  -0.00012   0.00179   0.00167  -1.60672
   D21        0.49384   0.00000  -0.00004   0.00120   0.00115   0.49500
   D22       -1.59324  -0.00001  -0.00039   0.00187   0.00148  -1.59176
   D23        0.44268   0.00001  -0.00021   0.00194   0.00173   0.44441
   D24        2.54491   0.00001  -0.00013   0.00135   0.00122   2.54612
   D25       -1.10376   0.00001  -0.00099   0.00000  -0.00099  -1.10475
   D26        3.10427   0.00001  -0.00103  -0.00003  -0.00106   3.10321
   D27        1.04350   0.00001  -0.00103   0.00008  -0.00095   1.04255
   D28        3.02827  -0.00001  -0.00085  -0.00019  -0.00104   3.02723
   D29        0.95311  -0.00001  -0.00089  -0.00022  -0.00111   0.95200
   D30       -1.10766  -0.00001  -0.00089  -0.00011  -0.00100  -1.10867
   D31        0.94991   0.00000  -0.00098   0.00008  -0.00090   0.94901
   D32       -1.12525   0.00000  -0.00102   0.00005  -0.00097  -1.12621
   D33        3.09717   0.00000  -0.00102   0.00015  -0.00086   3.09631
   D34        0.97959   0.00001  -0.00031   0.00034   0.00003   0.97963
   D35       -1.14046   0.00000  -0.00029   0.00013  -0.00017  -1.14063
   D36        3.06547   0.00000  -0.00026   0.00014  -0.00013   3.06534
   D37       -3.11355   0.00000  -0.00052   0.00024  -0.00028  -3.11383
   D38        1.04958  -0.00001  -0.00050   0.00003  -0.00048   1.04910
   D39       -1.02768  -0.00001  -0.00048   0.00004  -0.00044  -1.02812
   D40       -1.04682   0.00000  -0.00041   0.00015  -0.00026  -1.04708
   D41        3.11631  -0.00001  -0.00039  -0.00007  -0.00046   3.11585
   D42        1.03906   0.00000  -0.00036  -0.00006  -0.00042   1.03863
   D43        0.11448  -0.00001  -0.00060  -0.00159  -0.00219   0.11229
   D44       -3.03521  -0.00002  -0.00047  -0.00140  -0.00187  -3.03708
   D45       -0.04959   0.00003   0.00048   0.00167   0.00215  -0.04744
   D46        3.10002   0.00004   0.00035   0.00148   0.00184   3.10185
   D47        0.15348   0.00001   0.00042   0.00176   0.00218   0.15566
   D48        2.82210   0.00001   0.00012   0.00142   0.00154   2.82364
   D49       -1.72355   0.00000   0.00043   0.00096   0.00139  -1.72216
   D50        3.11101  -0.00001  -0.00054  -0.00088  -0.00142   3.10960
   D51        1.06329   0.00001  -0.00025  -0.00070  -0.00095   1.06234
   D52       -0.97112   0.00000  -0.00012  -0.00065  -0.00077  -0.97190
   D53       -0.37422  -0.00001  -0.00016  -0.00158  -0.00174  -0.37597
   D54        3.07095   0.00000   0.00040  -0.00152  -0.00112   3.06983
   D55        1.31754   0.00000  -0.00006  -0.00170  -0.00175   1.31579
   D56       -2.50751  -0.00001  -0.00005  -0.00194  -0.00199  -2.50950
   D57        0.93766   0.00000   0.00052  -0.00188  -0.00136   0.93630
   D58       -0.81575   0.00000   0.00006  -0.00206  -0.00200  -0.81775
   D59        1.73779   0.00000  -0.00003  -0.00196  -0.00199   1.73580
   D60       -1.10022   0.00000   0.00054  -0.00191  -0.00137  -1.10159
   D61       -2.85363   0.00000   0.00008  -0.00208  -0.00201  -2.85564
   D62        2.88062   0.00000   0.00134  -0.00107   0.00027   2.88089
   D63        0.57683   0.00000   0.00136  -0.00177  -0.00041   0.57643
   D64       -1.40465   0.00001   0.00140  -0.00142  -0.00002  -1.40467
   D65        3.03165  -0.00002  -0.00077  -0.00264  -0.00341   3.02824
   D66        0.90089  -0.00001  -0.00062  -0.00256  -0.00319   0.89770
   D67       -1.13427  -0.00001  -0.00056  -0.00232  -0.00289  -1.13716
   D68        0.39173  -0.00001  -0.00046  -0.00214  -0.00260   0.38914
   D69       -1.73904   0.00000  -0.00032  -0.00206  -0.00237  -1.74141
   D70        2.50899   0.00000  -0.00026  -0.00181  -0.00207   2.50692
   D71       -1.32224  -0.00001  -0.00068  -0.00177  -0.00245  -1.32470
   D72        2.83017   0.00000  -0.00054  -0.00169  -0.00223   2.82794
   D73        0.79502   0.00000  -0.00048  -0.00145  -0.00193   0.79309
   D74        3.10030   0.00000   0.00131   0.00035   0.00167   3.10197
   D75       -0.30064   0.00001   0.00074   0.00041   0.00115  -0.29948
   D76        1.35274   0.00001   0.00120   0.00037   0.00157   1.35431
   D77       -1.07461   0.00000   0.00008   0.00010   0.00018  -1.07442
   D78       -3.13639   0.00000   0.00008  -0.00001   0.00007  -3.13632
   D79        0.90683   0.00000   0.00009   0.00010   0.00019   0.90702
   D80        3.08978   0.00000   0.00008   0.00010   0.00018   3.08996
   D81        1.02800   0.00000   0.00008  -0.00002   0.00007   1.02806
   D82       -1.21197   0.00000   0.00009   0.00009   0.00019  -1.21178
   D83        1.00178   0.00000   0.00009   0.00010   0.00019   1.00198
   D84       -1.06000   0.00000   0.00009  -0.00001   0.00008  -1.05993
   D85        2.98322   0.00000   0.00010   0.00010   0.00020   2.98342
   D86       -3.08992   0.00000   0.00029   0.00038   0.00067  -3.08925
   D87        1.06948   0.00000   0.00032   0.00045   0.00077   1.07025
   D88       -1.01199   0.00000   0.00032   0.00036   0.00068  -1.01132
   D89       -1.04047   0.00000   0.00031   0.00044   0.00076  -1.03971
   D90        3.11894   0.00000   0.00034   0.00051   0.00085   3.11979
   D91        1.03746   0.00000   0.00035   0.00042   0.00077   1.03823
   D92        1.20042   0.00001   0.00035   0.00047   0.00083   1.20125
   D93       -0.92336   0.00001   0.00038   0.00054   0.00092  -0.92243
   D94       -3.00483   0.00001   0.00039   0.00045   0.00084  -3.00400
   D95       -0.75872   0.00000   0.00000   0.00016   0.00017  -0.75855
   D96       -2.92292   0.00000   0.00005   0.00051   0.00056  -2.92236
   D97        1.31003   0.00000   0.00007   0.00035   0.00042   1.31045
   D98       -2.77343   0.00000  -0.00003   0.00015   0.00011  -2.77332
   D99        1.34556   0.00000   0.00002   0.00049   0.00050   1.34606
   D100      -0.70468   0.00000   0.00003   0.00034   0.00037  -0.70432
   D101       1.27954  -0.00001  -0.00005   0.00016   0.00011   1.27964
   D102      -0.88466   0.00000   0.00000   0.00050   0.00050  -0.88416
   D103      -2.93490  -0.00001   0.00001   0.00035   0.00036  -2.93454
   D104      -3.09001   0.00000  -0.00003  -0.00031  -0.00034  -3.09035
   D105       0.01098   0.00000  -0.00006  -0.00020  -0.00026   0.01072
   D106      -2.66198   0.00001   0.00016   0.00401   0.00418  -2.65780
   D107      -0.53248   0.00000  -0.00001   0.00379   0.00378  -0.52870
   D108       1.49551   0.00000   0.00000   0.00359   0.00360   1.49911
   D109      -0.41353   0.00001   0.00018   0.00323   0.00340  -0.41012
   D110       1.71597   0.00000   0.00001   0.00300   0.00301   1.71898
   D111      -2.53922  -0.00001   0.00002   0.00281   0.00282  -2.53640
   D112       1.53558   0.00000   0.00014   0.00390   0.00404   1.53961
   D113      -2.61811   0.00000  -0.00004   0.00368   0.00364  -2.61447
   D114      -0.59012  -0.00001  -0.00002   0.00348   0.00346  -0.58666
   D115      -0.78402  -0.00002   0.00037  -0.00380  -0.00343  -0.78745
   D116       2.39807  -0.00002   0.00040  -0.00391  -0.00351   2.39457
   D117      -2.99849   0.00000   0.00044  -0.00319  -0.00275  -3.00124
   D118       0.18361   0.00000   0.00047  -0.00330  -0.00283   0.18078
   D119       1.30593   0.00000   0.00039  -0.00377  -0.00337   1.30256
   D120      -1.79516   0.00000   0.00042  -0.00387  -0.00345  -1.79861
   D121      -2.95627   0.00000  -0.00085   0.00147   0.00063  -2.95564
   D122       0.14199   0.00000  -0.00088   0.00158   0.00070   0.14269
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.013425     0.001800     NO 
 RMS     Displacement     0.003368     0.001200     NO 
 Predicted change in Energy=-5.022996D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 18:50:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.816410   -0.298779   -0.743627
      2          6           0        3.627166    0.828678   -0.057569
      3          6           0        4.800848    0.316730    0.769736
      4          1           0        4.490144   -0.302255    1.604221
      5          1           0        5.336843    1.164105    1.182171
      6          1           0        5.508305   -0.242967    0.162076
      7          6           0        4.124794    1.817527   -1.108787
      8          1           0        3.329825    2.240436   -1.714943
      9          1           0        4.837087    1.340728   -1.776598
     10          1           0        4.625240    2.645198   -0.618195
     11          6           0        2.491953   -1.427219    0.212347
     12          8           0        1.422813   -1.475679    0.786864
     13          7           0        1.520955    0.217989   -1.218086
     14          1           0        1.601036    1.194465   -1.452615
     15          1           0        1.248283   -0.251280   -2.069194
     16         29           0        0.067069   -0.093694    0.233854
     17          1           0       -3.875188    1.516142   -1.353912
     18          1           0       -5.167876    1.836148    0.725955
     19          1           0       -5.560970    0.121600    0.753541
     20          6           0       -5.294387    0.950924    0.109664
     21          6           0       -4.037292    0.659944   -0.702668
     22          1           0       -4.423033   -1.458598   -0.981218
     23          6           0       -4.205291   -0.577945   -1.578698
     24          1           0       -3.326173   -0.788624   -2.181747
     25          8           0       -3.606709   -1.084817    1.600707
     26          6           0       -2.762165    0.609851    0.162890
     27          1           0       -6.124006    1.131713   -0.566212
     28          7           0       -1.531291    0.826308   -0.622732
     29          6           0       -2.557583   -0.651544    0.970410
     30          8           0       -1.475361   -1.195485    1.057406
     31          1           0       -3.388040   -1.859916    2.125522
     32          1           0       -5.033857   -0.432143   -2.263234
     33         17           0        0.377353    1.515174    2.005858
     34          1           0        2.937421    1.336442    0.612307
     35          1           0        3.393919   -0.701738   -1.570892
     36          8           0        3.364723   -2.362529    0.439242
     37          1           0        4.164854   -2.268662   -0.078227
     38          1           0       -2.811776    1.403684    0.903315
     39          1           0       -1.658838    0.484635   -1.564531
     40          1           0       -1.358473    1.816415   -0.703559
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548922   0.000000
     3  C    2.570431   1.524484   0.000000
     4  H    2.883364   2.187530   1.084457   0.000000
     5  H    3.493037   2.138331   1.084175   1.745061   0.000000
     6  H    2.840724   2.176085   1.087661   1.766339   1.746380
     7  C    2.514749   1.526602   2.497656   3.462278   2.672921
     8  H    2.766706   2.197353   3.469608   4.339178   3.685088
     9  H    2.799669   2.163599   2.744758   3.774877   3.005871
    10  H    3.457542   2.147137   2.716422   3.693896   2.437485
    11  C    1.514112   2.539810   2.946700   2.682466   3.968491
    12  O    2.381094   3.298833   3.824153   3.384304   4.737548
    13  N    1.473216   2.481102   3.836520   4.129425   4.606231
    14  H    2.051725   2.486998   3.993502   4.464456   4.571572
    15  H    2.053876   3.297276   4.582889   4.899616   5.412117
    16  Cu   2.925133   3.689172   4.781660   4.635190   5.500170
    17  H    6.960163   7.644504   9.012329   9.057367   9.561232
    18  H    8.394427   8.887164  10.083948   9.930834  10.536076
    19  H    8.520488   9.250930  10.363667  10.095949  10.955951
    20  C    8.250751   8.923958  10.136649   9.977033  10.687318
    21  C    6.920553   7.693409   8.966520   8.886210   9.575030
    22  H    7.335609   8.419647   9.554978   9.352344  10.335085
    23  C    7.076692   8.101840   9.350194   9.263777  10.085111
    24  H    6.327674   7.448270   8.716738   8.698558   9.496153
    25  O    6.882602   7.664222   8.563986   8.134583   9.231464
    26  C    5.724324   6.396878   7.592980   7.450191   8.181690
    27  H    9.055872   9.769131  11.036367  10.928276  11.593487
    28  N    4.492543   5.189326   6.503432   6.518486   7.109363
    29  C    5.651740   6.441965   7.424576   7.084784   8.103294
    30  O    4.739947   5.601445   6.462225   6.056741   7.210364
    31  H    7.011730   7.823525   8.581016   8.047598   9.282144
    32  H    7.997104   9.025959  10.318969  10.280110  11.044013
    33  Cl   4.098669   3.910280   4.746743   4.514355   5.039667
    34  H    2.127710   1.087340   2.130013   2.465800   2.472179
    35  H    1.086397   2.164884   2.914664   3.382697   3.851711
    36  O    2.441084   3.240293   3.057795   2.620778   4.108327
    37  H    2.478205   3.143732   2.794242   2.608295   3.840059
    38  H    6.106331   6.535588   7.690992   7.531237   8.156908
    39  H    4.616867   5.507371   6.870555   6.962051   7.546230
    40  H    4.680310   5.123429   6.508217   6.634827   6.986325
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788338   0.000000
     8  H    3.799508   1.085473   0.000000
     9  H    2.591732   1.086586   1.756449   0.000000
    10  H    3.119314   1.084512   1.744931   1.757389   0.000000
    11  C    3.240889   3.865222   4.227076   4.137279   4.671755
    12  O    4.312909   4.662553   4.868803   5.114758   5.404753
    13  N    4.244560   3.057850   2.758473   3.545308   3.985950
    14  H    4.465444   2.622170   2.037543   3.255515   3.456398
    15  H    4.808994   3.671057   3.266032   3.936955   4.679617
    16  Cu   5.443756   4.681942   4.459994   5.371457   5.385576
    17  H    9.666572   8.009409   7.250322   8.724286   8.606586
    18  H   10.891351   9.472082   8.850557  10.325090   9.917985
    19  H   11.091059  10.007919   9.467265  10.770675  10.583434
    20  C   10.868591   9.537116   8.908932  10.312938  10.089566
    21  C    9.627121   8.253761   7.602439   8.965009   8.887509
    22  H   10.070568   9.155032   8.621369   9.706630   9.942040
    23  C    9.874029   8.680404   8.046106   9.245814   9.449312
    24  H    9.156377   7.966189   7.327716   8.446129   8.801181
    25  O    9.266167   8.691438   8.376535   9.412074   9.305993
    26  C    8.314323   7.106746   6.580077   7.876828   7.702368
    27  H   11.735877  10.286040   9.587689  11.029700  10.855396
    28  N    7.163462   5.762817   5.179106   6.492478   6.419599
    29  C    8.116581   7.421154   7.087753   8.136113   8.061334
    30  O    7.104963   6.718063   6.525434   7.369596   7.401068
    31  H    9.252816   8.968111   8.757384   9.650045   9.593575
    32  H   10.819200   9.501297   8.797413  10.040687  10.270069
    33  Cl   5.728635   4.882186   4.804940   5.850352   5.119292
    34  H    3.050686   2.145568   2.527306   3.052149   2.464895
    35  H    2.772053   2.663535   2.946396   2.509326   3.691309
    36  O    3.027261   4.521832   5.082226   4.559814   5.271091
    37  H    2.442550   4.214333   4.869095   4.045251   4.964831
    38  H    8.513791   7.234350   6.728647   8.104998   7.691915
    39  H    7.408003   5.952705   5.290767   6.555525   6.712169
    40  H    7.221012   5.498220   4.814855   6.305763   6.041439
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214693   0.000000
    13  N    2.386563   2.626398   0.000000
    14  H    3.230953   3.489513   1.007434   0.000000
    15  H    2.852188   3.112343   1.009430   1.610834   0.000000
    16  Cu   2.767456   2.013391   2.078234   2.618509   2.593093
    17  H    7.187282   6.450017   5.551757   5.486552   5.466751
    18  H    8.341843   7.376252   7.151097   7.139755   7.303240
    19  H    8.218351   7.164191   7.351888   7.570501   7.380569
    20  C    8.142063   7.174104   6.982048   7.074382   6.999947
    21  C    6.915529   6.049160   5.599561   5.713045   5.534892
    22  H    7.017308   6.107398   6.180456   6.599270   5.899587
    23  C    6.984425   6.170686   5.792534   6.072131   5.485324
    24  H    6.323770   5.642478   5.043467   5.361125   4.607283
    25  O    6.264061   5.109912   5.994650   6.452791   6.142793
    26  C    5.635411   4.717289   4.517274   4.689260   4.669844
    27  H    9.021587   8.098381   7.726917   7.775984   7.649985
    28  N    4.686388   4.001604   3.168707   3.261245   3.313531
    29  C    5.164701   4.068960   4.709572   5.154892   4.887128
    30  O    4.062931   2.924229   4.019164   4.634251   4.252692
    31  H    6.198531   5.008388   6.292506   6.857346   6.455916
    32  H    7.984766   7.216692   6.669374   6.879299   6.287738
    33  Cl   4.043005   3.394721   3.658459   3.682565   4.526028
    34  H    2.827761   3.198833   2.570535   2.463734   3.544644
    35  H    2.125983   3.169110   2.116215   2.612280   2.248326
    36  O    1.299236   2.162951   3.578448   4.397945   3.902427
    37  H    1.895008   2.982615   3.804329   4.522760   4.066960
    38  H    6.051528   5.122112   4.967773   5.006705   5.297056
    39  H    4.903218   4.343784   3.209705   3.338138   3.040989
    40  H    5.117209   4.560131   3.333288   3.115542   3.596596
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.544664   0.000000
    18  H    5.600992   2.469674   0.000000
    19  H    5.656081   3.037756   1.759249   0.000000
    20  C    5.463686   2.115573   1.086021   1.083245   0.000000
    21  C    4.276778   1.087874   2.168557   2.175305   1.524743
    22  H    4.847719   3.047640   3.784783   2.607933   2.784794
    23  C    4.666145   2.131829   3.473591   2.786855   2.524705
    24  H    4.222813   2.509716   4.328514   3.799834   3.485751
    25  O    4.043174   3.945483   3.425561   2.447911   3.035738
    26  C    2.916261   2.088270   2.758313   2.901821   2.555643
    27  H    6.361694   2.413594   1.755024   1.754732   1.085248
    28  N    2.033446   2.550362   4.007928   4.316138   3.835730
    29  C    2.782536   3.440555   3.614139   3.108877   3.286165
    30  O    2.066706   4.350464   4.789084   4.303399   4.482214
    31  H    4.316912   4.872529   4.334454   3.245052   3.949514
    32  H    5.689415   2.442374   3.754778   3.112139   2.758876
    33  Cl   2.413447   5.419609   5.700065   6.226879   6.006876
    34  H    3.229154   7.092951   8.121482   8.585944   8.256146
    35  H    3.833373   7.603025   9.220667   9.288213   9.002345
    36  O    4.008031   8.406890   9.514007   9.270257   9.277272
    37  H    4.649701   8.977438  10.227220  10.049718   9.993912
    38  H    3.313317   2.497712   2.402018   3.037143   2.645416
    39  H    2.558791   2.453686   4.402983   4.553228   4.029587
    40  H    2.561139   2.616673   4.068840   4.759886   4.111183
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171315   0.000000
    23  C    1.525785   1.086252   0.000000
    24  H    2.188999   1.758760   1.086694   0.000000
    25  O    2.921494   2.733575   3.274727   3.804390   0.000000
    26  C    1.541963   2.888935   2.554721   2.787680   2.377493
    27  H    2.143726   3.126540   2.762158   3.758393   3.993160
    28  N    2.512788   3.702901   3.167976   2.874044   3.592135
    29  C    2.590122   2.817817   3.036167   3.247401   1.298332
    30  O    3.619940   3.593603   3.844856   3.752752   2.202287
    31  H    3.843160   3.299106   4.004072   4.438925   0.961262
    32  H    2.149689   1.752222   1.084605   1.746397   4.170465
    33  Cl   5.249440   6.388243   6.183107   6.046455   4.774605
    34  H    7.129757   8.032923   7.712569   7.180199   7.047345
    35  H    7.604662   7.875613   7.600222   6.748357   7.695101
    36  O    8.076455   7.967680   8.035044   7.356279   7.182089
    37  H    8.731658   8.673142   8.670021   7.920277   8.038500
    38  H    2.152724   3.786855   3.468302   3.819480   2.703869
    39  H    2.535860   3.428875   2.759294   2.186813   4.034366
    40  H    2.917790   4.493811   3.821414   3.583729   4.333747
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479354   0.000000
    28  N    1.476179   4.603205   0.000000
    29  C    1.511641   4.273241   2.403210   0.000000
    30  O    2.390661   5.446272   2.629379   1.214349   0.000000
    31  H    3.216114   4.866291   4.268046   1.866576   2.289253
    32  H    3.483161   2.552244   4.067297   4.078790   4.926685
    33  Cl   3.751362   7.002161   3.320684   3.792185   3.417570
    34  H    5.763262   9.140038   4.664220   5.854519   5.106997
    35  H    6.528678   9.744835   5.243246   6.471561   5.555324
    36  O    6.815436  10.161527   5.938638   6.187351   5.017024
    37  H    7.505169  10.847180   6.505490   6.993272   5.852640
    38  H    1.086674   3.633778   2.074084   2.071974   2.926675
    39  H    2.053531   4.620939   1.009947   2.919686   3.119458
    40  H    2.043743   4.816429   1.008322   3.214166   3.490874
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899840   0.000000
    33  Cl   5.058037   7.162289   0.000000
    34  H    7.246929   8.656668   2.920253   0.000000
    35  H    7.810238   8.460462   5.177596   3.021411   0.000000
    36  O    6.978249   9.031384   5.139576   3.727590   2.607626
    37  H    7.878438   9.631372   5.745083   3.870427   2.297312
    38  H    3.532273   4.281931   3.376178   5.756950   7.004652
    39  H    4.701441   3.566430   4.237423   5.156529   5.190171
    40  H    5.063423   4.582253   3.231838   4.518472   5.447806
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957493   0.000000
    38  H    7.249059   7.944993   0.000000
    39  H    6.112087   6.610986   2.874748   0.000000
    40  H    6.409224   6.898263   2.205557   1.614041   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.10D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.828987   -0.090429   -0.988619
      2          6           0       -3.630997   -0.855336    0.093443
      3          6           0       -4.804601   -0.061125    0.655524
      4          1           0       -4.494425    0.839702    1.173547
      5          1           0       -5.334387   -0.676756    1.373689
      6          1           0       -5.517317    0.208292   -0.120657
      7          6           0       -4.126786   -2.182395   -0.475435
      8          1           0       -3.331605   -2.808419   -0.867907
      9          1           0       -4.844086   -2.012972   -1.273837
     10          1           0       -4.620859   -2.748748    0.306422
     11          6           0       -2.507482    1.326217   -0.561672
     12          8           0       -1.436610    1.603027   -0.059587
     13          7           0       -1.532341   -0.748364   -1.225673
     14          1           0       -1.607783   -1.737905   -1.052347
     15          1           0       -1.265303   -0.655028   -2.194657
     16         29           0       -0.075112    0.120165   -0.025174
     17          1           0        3.870470   -1.973398   -0.863828
     18          1           0        5.172255   -1.435534    1.164805
     19          1           0        5.555841    0.150183    0.506534
     20          6           0        5.291635   -0.867727    0.246773
     21          6           0        4.030075   -0.928290   -0.607416
     22          1           0        4.402968    0.906429   -1.707126
     23          6           0        4.188054   -0.139958   -1.904179
     24          1           0        3.305649   -0.189610   -2.536477
     25          8           0        3.597858    1.586625    0.815088
     26          6           0        2.757748   -0.543055    0.173881
     27          1           0        6.119865   -1.299161   -0.306095
     28          7           0        1.525342   -1.058533   -0.454263
     29          6           0        2.548957    0.934610    0.414652
     30          8           0        1.464022    1.464272    0.284202
     31          1           0        3.376707    2.505643    0.989799
     32          1           0        5.015003   -0.542733   -2.478893
     33         17           0       -0.370137   -0.652993    2.241964
     34          1           0       -2.936063   -1.052436    0.906170
     35          1           0       -3.411655   -0.051637   -1.904726
     36          8           0       -3.384667    2.271390   -0.720440
     37          1           0       -4.186080    1.976593   -1.153598
     38          1           0        2.814411   -0.977004    1.168536
     39          1           0        1.647653   -1.118868   -1.454959
     40          1           0        1.357784   -1.999836   -0.133975
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6803553      0.1711936      0.1668399
 Leave Link  202 at Tue Jul 20 18:50:06 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.3641943915 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2767
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.39D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     197
 GePol: Fraction of low-weight points (<1% of avg)   =       7.12%
 GePol: Cavity surface area                          =    367.912 Ang**2
 GePol: Cavity volume                                =    400.714 Ang**3
 Leave Link  301 at Tue Jul 20 18:50:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.44D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   590   590   590   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 18:50:07 2021, MaxMem=  4294967296 cpu:        22.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 18:50:08 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000407    0.000027    0.000016 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 20 18:50:09 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22968867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.44D-15 for   2760.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.69D-15 for   2308    833.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for   2760.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.98D-12 for   2166   1965.
 E= -2905.09670320879    
 DIIS: error= 1.01D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09670320879     IErMin= 1 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-05 BMatP= 7.33D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=3.35D-02              OVMax= 8.05D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  1.00D+00
 E= -2905.09672994213     Delta-E=       -0.000026733348 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09672994213     IErMin= 2 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 7.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=8.34D-04 DE=-2.67D-05 OVMax= 1.99D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.82D-06    CP:  1.00D+00  1.05D+00
 E= -2905.09673071686     Delta-E=       -0.000000774725 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09673071686     IErMin= 3 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 1.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-01 0.475D+00 0.581D+00
 Coeff:     -0.558D-01 0.475D+00 0.581D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.37D-06 MaxDP=3.98D-04 DE=-7.75D-07 OVMax= 1.10D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.00D+00  1.06D+00  9.33D-01
 E= -2905.09673084958     Delta-E=       -0.000000132723 Rises=F Damp=F
 DIIS: error= 7.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09673084958     IErMin= 4 ErrMin= 7.39D-06
 ErrMax= 7.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 7.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-02-0.131D-01 0.254D+00 0.764D+00
 Coeff:     -0.440D-02-0.131D-01 0.254D+00 0.764D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.53D-07 MaxDP=1.01D-04 DE=-1.33D-07 OVMax= 5.98D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.05D-07    CP:  1.00D+00  1.06D+00  9.86D-01  9.82D-01
 E= -2905.09673088285     Delta-E=       -0.000000033264 Rises=F Damp=F
 DIIS: error= 6.62D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09673088285     IErMin= 5 ErrMin= 6.62D-06
 ErrMax= 6.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-02-0.435D-01 0.677D-01 0.338D+00 0.635D+00
 Coeff:      0.236D-02-0.435D-01 0.677D-01 0.338D+00 0.635D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=7.26D-05 DE=-3.33D-08 OVMax= 4.31D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  1.00D+00  1.06D+00  1.00D+00  9.90D-01  9.01D-01
 E= -2905.09673089473     Delta-E=       -0.000000011885 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09673089473     IErMin= 6 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 1.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-02-0.808D-02-0.293D-01-0.549D-01 0.145D+00 0.946D+00
 Coeff:      0.132D-02-0.808D-02-0.293D-01-0.549D-01 0.145D+00 0.946D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=5.55D-05 DE=-1.19D-08 OVMax= 6.09D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00  1.06D+00  1.01D+00  1.01D+00  9.14D-01
                    CP:  1.36D+00
 E= -2905.09673090839     Delta-E=       -0.000000013658 Rises=F Damp=F
 DIIS: error= 5.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09673090839     IErMin= 7 ErrMin= 5.66D-06
 ErrMax= 5.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 8.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-02 0.413D-01-0.897D-01-0.395D+00-0.607D+00 0.564D+00
 Coeff-Com:  0.149D+01
 Coeff:     -0.165D-02 0.413D-01-0.897D-01-0.395D+00-0.607D+00 0.564D+00
 Coeff:      0.149D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=5.50D-05 DE=-1.37D-08 OVMax= 1.41D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00  1.05D+00  1.02D+00  1.01D+00  1.06D+00
                    CP:  2.07D+00  2.51D+00
 E= -2905.09673093415     Delta-E=       -0.000000025762 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09673093415     IErMin= 8 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 7.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-02 0.427D-01-0.311D-01-0.223D+00-0.642D+00-0.857D+00
 Coeff-Com:  0.118D+01 0.154D+01
 Coeff:     -0.296D-02 0.427D-01-0.311D-01-0.223D+00-0.642D+00-0.857D+00
 Coeff:      0.118D+01 0.154D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=1.27D-04 DE=-2.58D-08 OVMax= 2.42D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.63D-07    CP:  1.00D+00  1.05D+00  1.03D+00  1.03D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00
 E= -2905.09673096099     Delta-E=       -0.000000026836 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09673096099     IErMin= 9 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-03 0.119D-03 0.257D-01 0.807D-01-0.145D-01-0.624D+00
 Coeff-Com: -0.167D+00 0.662D+00 0.104D+01
 Coeff:     -0.547D-03 0.119D-03 0.257D-01 0.807D-01-0.145D-01-0.624D+00
 Coeff:     -0.167D+00 0.662D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=8.22D-05 DE=-2.68D-08 OVMax= 1.31D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  1.05D+00  1.03D+00  1.04D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2905.09673096620     Delta-E=       -0.000000005218 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09673096620     IErMin=10 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-03-0.855D-02 0.147D-01 0.709D-01 0.119D+00-0.463D-01
 Coeff-Com: -0.280D+00-0.807D-01 0.353D+00 0.858D+00
 Coeff:      0.405D-03-0.855D-02 0.147D-01 0.709D-01 0.119D+00-0.463D-01
 Coeff:     -0.280D+00-0.807D-01 0.353D+00 0.858D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=2.87D-05 DE=-5.22D-09 OVMax= 2.85D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.31D-08    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00  1.28D+00
 E= -2905.09673096652     Delta-E=       -0.000000000319 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09673096652     IErMin=11 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 1.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.205D-02 0.905D-03 0.835D-02 0.297D-01 0.506D-01
 Coeff-Com: -0.406D-01-0.934D-01-0.243D-01 0.193D+00 0.877D+00
 Coeff:      0.151D-03-0.205D-02 0.905D-03 0.835D-02 0.297D-01 0.506D-01
 Coeff:     -0.406D-01-0.934D-01-0.243D-01 0.193D+00 0.877D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=3.28D-06 DE=-3.19D-10 OVMax= 3.13D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.31D+00
                    CP:  1.19D+00
 E= -2905.09673096637     Delta-E=        0.000000000154 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.09673096652     IErMin=12 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 2.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04 0.955D-03-0.279D-02-0.116D-01-0.124D-01 0.307D-01
 Coeff-Com:  0.441D-01-0.244D-01-0.849D-01-0.978D-01 0.384D+00 0.774D+00
 Coeff:     -0.219D-04 0.955D-03-0.279D-02-0.116D-01-0.124D-01 0.307D-01
 Coeff:      0.441D-01-0.244D-01-0.849D-01-0.978D-01 0.384D+00 0.774D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.08D-06 DE= 1.54D-10 OVMax= 2.13D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.82D-09    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.32D+00
                    CP:  1.24D+00  1.29D+00
 E= -2905.09673096651     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.09673096652     IErMin=13 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-04 0.858D-03-0.970D-03-0.529D-02-0.118D-01-0.826D-02
 Coeff-Com:  0.229D-01 0.223D-01-0.129D-01-0.808D-01-0.169D+00 0.181D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.511D-04 0.858D-03-0.970D-03-0.529D-02-0.118D-01-0.826D-02
 Coeff:      0.229D-01 0.223D-01-0.129D-01-0.808D-01-0.169D+00 0.181D+00
 Coeff:      0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.77D-09 MaxDP=1.33D-06 DE=-1.43D-10 OVMax= 2.59D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.88D-09    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.32D+00
                    CP:  1.29D+00  1.45D+00  1.70D+00
 E= -2905.09673096649     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2905.09673096652     IErMin=14 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 6.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04-0.860D-03 0.255D-02 0.106D-01 0.115D-01-0.289D-01
 Coeff-Com: -0.401D-01 0.228D-01 0.786D-01 0.901D-01-0.360D+00-0.744D+00
 Coeff-Com: -0.257D-01 0.198D+01
 Coeff:      0.175D-04-0.860D-03 0.255D-02 0.106D-01 0.115D-01-0.289D-01
 Coeff:     -0.401D-01 0.228D-01 0.786D-01 0.901D-01-0.360D+00-0.744D+00
 Coeff:     -0.257D-01 0.198D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=1.71D-06 DE= 2.46D-11 OVMax= 5.78D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.99D-09    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.32D+00
                    CP:  1.38D+00  1.78D+00  2.87D+00  2.68D+00
 E= -2905.09673096649     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 8.08D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2905.09673096652     IErMin=15 ErrMin= 8.08D-08
 ErrMax= 8.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 5.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-04-0.178D-02 0.317D-02 0.148D-01 0.244D-01-0.957D-02
 Coeff-Com: -0.581D-01-0.152D-01 0.714D-01 0.170D+00-0.329D-01-0.787D+00
 Coeff-Com: -0.145D+01 0.141D+01 0.166D+01
 Coeff:      0.818D-04-0.178D-02 0.317D-02 0.148D-01 0.244D-01-0.957D-02
 Coeff:     -0.581D-01-0.152D-01 0.714D-01 0.170D+00-0.329D-01-0.787D+00
 Coeff:     -0.145D+01 0.141D+01 0.166D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=2.97D-06 DE=-6.37D-12 OVMax= 1.00D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.32D+00
                    CP:  1.54D+00  2.27D+00  3.00D+00  3.00D+00  2.41D+00
 E= -2905.09673096656     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09673096656     IErMin=16 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 3.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04-0.195D-04-0.444D-03-0.138D-02 0.353D-03 0.121D-01
 Coeff-Com:  0.356D-02-0.139D-01-0.198D-01 0.584D-03 0.157D+00 0.151D+00
 Coeff-Com: -0.327D+00-0.584D+00 0.412D+00 0.121D+01
 Coeff:      0.110D-04-0.195D-04-0.444D-03-0.138D-02 0.353D-03 0.121D-01
 Coeff:      0.356D-02-0.139D-01-0.198D-01 0.584D-03 0.157D+00 0.151D+00
 Coeff:     -0.327D+00-0.584D+00 0.412D+00 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.40D-06 DE=-6.64D-11 OVMax= 5.09D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.94D-09    CP:  1.00D+00  1.05D+00  1.04D+00  1.05D+00  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.32D+00
                    CP:  1.62D+00  2.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00
 E= -2905.09673096661     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09673096661     IErMin=17 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 8.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.384D-03-0.899D-03-0.378D-02-0.533D-02 0.730D-02
 Coeff-Com:  0.137D-01-0.201D-02-0.238D-01-0.367D-01 0.728D-01 0.234D+00
 Coeff-Com:  0.177D+00-0.544D+00-0.193D+00 0.495D+00 0.808D+00
 Coeff:     -0.134D-04 0.384D-03-0.899D-03-0.378D-02-0.533D-02 0.730D-02
 Coeff:      0.137D-01-0.201D-02-0.238D-01-0.367D-01 0.728D-01 0.234D+00
 Coeff:      0.177D+00-0.544D+00-0.193D+00 0.495D+00 0.808D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.54D-09 MaxDP=7.79D-07 DE=-5.37D-11 OVMax= 1.17D-06

 Error on total polarization charges =  0.01639
 SCF Done:  E(UBHandHLYP) =  -2905.09673097     A.U. after   17 cycles
            NFock= 17  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900684139560D+03 PE=-1.120719591177D+04 EE= 3.235050846854D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 18:58:15 2021, MaxMem=  4294967296 cpu:      7734.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96742678D+02


 **** Warning!!: The largest beta MO coefficient is  0.95705185D+02

 Leave Link  801 at Tue Jul 20 18:58:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 18:58:17 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 18:58:17 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 19:12:53 2021, MaxMem=  4294967296 cpu:     13950.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 5.54D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.37D-01 9.21D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-03 4.59D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-05 6.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-07 3.20D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.16D-09 2.67D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.74D-11 2.42D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-13 2.20D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.00D-15 5.69D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.60D-16 1.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.36D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 20:42:39 2021, MaxMem=  4294967296 cpu:     86039.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 20 20:42:59 2021, MaxMem=  4294967296 cpu:       311.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 20:42:59 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 20:53:08 2021, MaxMem=  4294967296 cpu:      9727.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.80308124D-01-1.09350332D+00-5.32821168D+00
 Polarizability= 2.47165859D+02-1.89321370D+00 2.06416190D+02
                 5.22595069D+00 8.64080371D-01 1.99005342D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001525    0.000004233   -0.000002041
      2        6           0.000001844   -0.000001671    0.000001941
      3        6          -0.000001097   -0.000002010   -0.000003885
      4        1           0.000000305   -0.000005901   -0.000004391
      5        1           0.000000413   -0.000004784    0.000000223
      6        1          -0.000002097    0.000000197   -0.000004623
      7        6          -0.000000723    0.000004741    0.000004051
      8        1          -0.000002145    0.000007477    0.000007995
      9        1          -0.000001806    0.000009125    0.000001114
     10        1          -0.000001005    0.000003512    0.000008087
     11        6           0.000000102   -0.000002447   -0.000008553
     12        8           0.000001923    0.000000284   -0.000003791
     13        7          -0.000000896    0.000003136   -0.000005027
     14        1          -0.000001218    0.000007515    0.000003399
     15        1          -0.000000718    0.000010015   -0.000002796
     16       29           0.000000256   -0.000009469   -0.000010515
     17        1          -0.000001746    0.000003098    0.000007806
     18        1          -0.000000367   -0.000005943    0.000010501
     19        1           0.000000745   -0.000005843    0.000002995
     20        6          -0.000000401   -0.000002837    0.000006399
     21        6           0.000000266    0.000001689    0.000005036
     22        1          -0.000000246    0.000001867   -0.000004634
     23        6          -0.000001395    0.000005312   -0.000001670
     24        1          -0.000001535    0.000006092   -0.000002299
     25        8           0.000000682   -0.000010110   -0.000003640
     26        6          -0.000000403   -0.000004849    0.000005153
     27        1          -0.000000345   -0.000000346    0.000007732
     28        7           0.000001464    0.000003932    0.000009261
     29        6           0.000004414   -0.000008684   -0.000006745
     30        8          -0.000000941   -0.000000051   -0.000002249
     31        1           0.000002610   -0.000010413   -0.000006258
     32        1          -0.000001222    0.000007628    0.000000536
     33       17           0.000002101   -0.000010299    0.000008013
     34        1          -0.000000564   -0.000002413    0.000003022
     35        1           0.000003737    0.000007057   -0.000004761
     36        8           0.000001081   -0.000002830   -0.000014321
     37        1           0.000000179   -0.000001625   -0.000016939
     38        1          -0.000000017   -0.000003846    0.000006160
     39        1          -0.000002404    0.000007261    0.000001512
     40        1          -0.000000357    0.000002200    0.000008202
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016939 RMS     0.000005082
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 20:53:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005042 RMS     0.000001367
 Search for a local minimum.
 Step number  14 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13667D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.24D-06 DEPred=-5.02D-07 R= 2.46D+00
 TightC=F SS=  1.41D+00  RLast= 1.96D-02 DXNew= 6.6812D-01 5.8863D-02
 Trust test= 2.46D+00 RLast= 1.96D-02 DXMaxT set to 3.97D-01
 ITU=  1  1  1  1 -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00040   0.00081   0.00156   0.00197   0.00209
     Eigenvalues ---    0.00243   0.00299   0.00323   0.00410   0.00580
     Eigenvalues ---    0.00661   0.00921   0.01285   0.01426   0.01629
     Eigenvalues ---    0.01794   0.02016   0.02574   0.02917   0.03367
     Eigenvalues ---    0.03559   0.03616   0.03659   0.03804   0.03828
     Eigenvalues ---    0.04060   0.04212   0.04385   0.04433   0.04553
     Eigenvalues ---    0.04570   0.04716   0.04731   0.04764   0.04779
     Eigenvalues ---    0.04842   0.04870   0.04929   0.04945   0.04968
     Eigenvalues ---    0.04988   0.05066   0.05241   0.05341   0.05513
     Eigenvalues ---    0.05746   0.05886   0.06145   0.06720   0.07564
     Eigenvalues ---    0.07940   0.10036   0.12196   0.12621   0.12695
     Eigenvalues ---    0.12815   0.13008   0.13044   0.13075   0.13561
     Eigenvalues ---    0.14416   0.14499   0.15090   0.15160   0.15628
     Eigenvalues ---    0.15684   0.16084   0.16669   0.17413   0.17590
     Eigenvalues ---    0.18732   0.19229   0.19498   0.20190   0.21173
     Eigenvalues ---    0.22502   0.23763   0.24572   0.27428   0.27506
     Eigenvalues ---    0.29995   0.30522   0.31037   0.31067   0.31688
     Eigenvalues ---    0.31721   0.33253   0.34317   0.34846   0.34925
     Eigenvalues ---    0.35013   0.35058   0.35165   0.35192   0.35316
     Eigenvalues ---    0.35323   0.35477   0.35494   0.35725   0.36111
     Eigenvalues ---    0.36204   0.36227   0.36379   0.37289   0.46880
     Eigenvalues ---    0.46999   0.47512   0.47830   0.49665   0.50335
     Eigenvalues ---    0.54990   0.55787   0.81671   0.82179
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-2.06269271D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.35D-05 SmlDif=  1.00D-05
 RMS Error=  0.1156582083D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01337   -0.12749    0.06678    0.03664    0.01071
 Iteration  1 RMS(Cart)=  0.00080810 RMS(Int)=  0.00000055
 Iteration  2 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000053
 ITry= 1 IFail=0 DXMaxC= 3.32D-03 DCOld= 1.00D+10 DXMaxT= 3.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92704   0.00000  -0.00001   0.00000  -0.00001   2.92703
    R2        2.86126   0.00000   0.00000  -0.00001  -0.00001   2.86125
    R3        2.78397   0.00000   0.00001   0.00000   0.00001   2.78399
    R4        2.05299   0.00000  -0.00001   0.00000  -0.00001   2.05298
    R5        2.88086   0.00000  -0.00001  -0.00001  -0.00002   2.88084
    R6        2.88486   0.00000   0.00000   0.00000   0.00000   2.88486
    R7        2.05477   0.00000   0.00000   0.00000  -0.00001   2.05477
    R8        2.04933   0.00000   0.00000   0.00000   0.00001   2.04933
    R9        2.04879   0.00000   0.00000   0.00000   0.00000   2.04879
   R10        2.05538   0.00000  -0.00001   0.00000  -0.00001   2.05538
   R11        2.05125   0.00000   0.00000   0.00000   0.00000   2.05125
   R12        2.05335   0.00000   0.00000   0.00000   0.00000   2.05335
   R13        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R14        2.29544   0.00000   0.00000   0.00000   0.00000   2.29544
   R15        2.45520   0.00000   0.00000   0.00000   0.00000   2.45520
   R16        3.80476   0.00000   0.00011  -0.00002   0.00009   3.80484
   R17        1.90377   0.00000   0.00000   0.00000   0.00000   1.90378
   R18        1.90755   0.00000   0.00000   0.00000   0.00000   1.90755
   R19        3.92729   0.00000  -0.00012   0.00000  -0.00011   3.92718
   R20        3.84266   0.00000   0.00013  -0.00002   0.00011   3.84276
   R21        3.90551   0.00000  -0.00032  -0.00006  -0.00038   3.90513
   R22        4.56075   0.00000   0.00020   0.00016   0.00036   4.56111
   R23        2.05578   0.00000   0.00000   0.00000   0.00000   2.05578
   R24        2.05228   0.00000   0.00000   0.00000   0.00000   2.05228
   R25        2.04704   0.00000   0.00000   0.00000   0.00000   2.04704
   R26        2.88135   0.00000   0.00000   0.00000   0.00000   2.88135
   R27        2.05082   0.00000   0.00000   0.00000   0.00000   2.05082
   R28        2.88332   0.00000   0.00000   0.00000   0.00000   2.88332
   R29        2.91389   0.00000   0.00000   0.00001   0.00002   2.91390
   R30        2.05272   0.00000   0.00000   0.00000   0.00000   2.05272
   R31        2.05355   0.00000   0.00000   0.00000   0.00000   2.05356
   R32        2.04961   0.00000   0.00000   0.00000   0.00000   2.04961
   R33        2.45349   0.00000  -0.00001   0.00000  -0.00001   2.45348
   R34        1.81652   0.00000   0.00000   0.00000   0.00000   1.81652
   R35        2.78957   0.00000   0.00000   0.00001   0.00001   2.78959
   R36        2.85659   0.00000  -0.00001  -0.00001  -0.00002   2.85656
   R37        2.05352   0.00000   0.00000  -0.00001   0.00000   2.05351
   R38        1.90852   0.00000   0.00000   0.00000   0.00000   1.90852
   R39        1.90545   0.00000   0.00000   0.00000   0.00000   1.90545
   R40        2.29479   0.00000   0.00001  -0.00001   0.00001   2.29479
   R41        1.80940   0.00000   0.00000   0.00000   0.00001   1.80941
    A1        1.95519   0.00000  -0.00003  -0.00001  -0.00004   1.95516
    A2        1.92580   0.00000   0.00003  -0.00001   0.00002   1.92582
    A3        1.90606   0.00000  -0.00002  -0.00002  -0.00005   1.90601
    A4        1.85077   0.00000   0.00001   0.00000   0.00001   1.85078
    A5        1.89468   0.00000   0.00004   0.00002   0.00005   1.89474
    A6        1.93083   0.00000  -0.00002   0.00002   0.00001   1.93084
    A7        1.98112   0.00000  -0.00004  -0.00002  -0.00007   1.98106
    A8        1.91465   0.00000   0.00000  -0.00001  -0.00001   1.91464
    A9        1.85537   0.00000   0.00000   0.00002   0.00002   1.85539
   A10        1.91798   0.00000   0.00003   0.00002   0.00005   1.91803
   A11        1.88690   0.00000   0.00002   0.00001   0.00002   1.88692
   A12        1.90553   0.00000  -0.00001  -0.00001  -0.00002   1.90551
   A13        1.97000   0.00000  -0.00002  -0.00001  -0.00003   1.96997
   A14        1.90137   0.00000   0.00002   0.00000   0.00002   1.90140
   A15        1.95022   0.00000  -0.00001   0.00001  -0.00001   1.95021
   A16        1.87028   0.00000   0.00002  -0.00001   0.00001   1.87029
   A17        1.89921   0.00000  -0.00001   0.00000  -0.00001   1.89920
   A18        1.86833   0.00000   0.00001   0.00001   0.00002   1.86835
   A19        1.98031   0.00000  -0.00001  -0.00002  -0.00003   1.98029
   A20        1.93121   0.00000   0.00001   0.00002   0.00003   1.93124
   A21        1.91056   0.00000  -0.00001   0.00000   0.00000   1.91056
   A22        1.88373   0.00000   0.00000   0.00000   0.00000   1.88373
   A23        1.86839   0.00000   0.00000  -0.00001  -0.00001   1.86838
   A24        1.88642   0.00000   0.00001   0.00000   0.00001   1.88643
   A25        2.11410   0.00000  -0.00002  -0.00001  -0.00003   2.11407
   A26        2.09767   0.00000   0.00000   0.00001   0.00001   2.09768
   A27        2.07139   0.00000   0.00002   0.00000   0.00002   2.07141
   A28        2.02126   0.00000  -0.00004  -0.00001  -0.00005   2.02121
   A29        1.92311   0.00000   0.00001  -0.00002  -0.00002   1.92309
   A30        1.92410   0.00000  -0.00002   0.00001  -0.00001   1.92410
   A31        1.91512   0.00000   0.00006  -0.00005   0.00002   1.91513
   A32        1.85020   0.00000   0.00000  -0.00002  -0.00002   1.85019
   A33        1.94295   0.00000  -0.00011   0.00006  -0.00005   1.94289
   A34        1.90749   0.00000   0.00006   0.00002   0.00008   1.90757
   A35        1.39364   0.00000   0.00005   0.00001   0.00006   1.39370
   A36        1.59797   0.00000  -0.00007   0.00006  -0.00001   1.59795
   A37        1.74095   0.00000   0.00030  -0.00023   0.00008   1.74103
   A38        1.75965   0.00000   0.00000   0.00005   0.00005   1.75970
   A39        1.89973   0.00000  -0.00050   0.00008  -0.00043   1.89931
   A40        1.39227   0.00000   0.00003   0.00003   0.00006   1.39234
   A41        1.67975   0.00000   0.00009  -0.00006   0.00003   1.67978
   A42        1.73023   0.00000  -0.00016  -0.00014  -0.00030   1.72994
   A43        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A44        1.94104   0.00000   0.00000   0.00000   0.00000   1.94104
   A45        1.88250   0.00000   0.00000   0.00000   0.00000   1.88250
   A46        1.95354   0.00000   0.00000   0.00000   0.00000   1.95354
   A47        1.88556   0.00000   0.00000   0.00000   0.00000   1.88556
   A48        1.90737   0.00000   0.00000   0.00000   0.00000   1.90737
   A49        1.86669   0.00000   0.00000   0.00000   0.00001   1.86669
   A50        1.88729   0.00000   0.00001   0.00001   0.00002   1.88730
   A51        1.81150   0.00000   0.00001   0.00002   0.00003   1.81152
   A52        1.94974   0.00000  -0.00001  -0.00001  -0.00002   1.94972
   A53        1.97027   0.00000  -0.00001  -0.00001  -0.00002   1.97024
   A54        1.96816   0.00000   0.00000   0.00000   0.00000   1.96816
   A55        1.94338   0.00000  -0.00001  -0.00001  -0.00003   1.94335
   A56        1.96799   0.00000   0.00002   0.00001   0.00004   1.96803
   A57        1.91497   0.00000  -0.00001   0.00000  -0.00001   1.91496
   A58        1.88622   0.00000   0.00000  -0.00001   0.00000   1.88622
   A59        1.87864   0.00000   0.00000   0.00000   0.00000   1.87864
   A60        1.86903   0.00000   0.00000   0.00001   0.00000   1.86903
   A61        1.92870   0.00000   0.00001  -0.00001   0.00000   1.92870
   A62        1.96712   0.00000   0.00002   0.00001   0.00003   1.96715
   A63        2.02516   0.00000  -0.00002  -0.00005  -0.00007   2.02509
   A64        1.89757   0.00000  -0.00002  -0.00002  -0.00003   1.89754
   A65        1.86901   0.00000   0.00000   0.00002   0.00002   1.86902
   A66        1.86876   0.00000   0.00001   0.00002   0.00003   1.86879
   A67        1.82531   0.00000   0.00000   0.00004   0.00003   1.82534
   A68        1.94431   0.00000  -0.00002   0.00004   0.00002   1.94433
   A69        1.91668   0.00000   0.00008  -0.00002   0.00006   1.91674
   A70        1.92123   0.00000  -0.00006  -0.00003  -0.00009   1.92115
   A71        1.91918   0.00000   0.00002  -0.00001   0.00001   1.91919
   A72        1.90663   0.00000   0.00000   0.00002   0.00001   1.90664
   A73        1.85364   0.00000  -0.00002  -0.00001  -0.00002   1.85362
   A74        2.01357   0.00000   0.00002  -0.00002   0.00000   2.01357
   A75        2.13634   0.00000  -0.00002   0.00000  -0.00002   2.13632
   A76        2.13253   0.00000   0.00000   0.00002   0.00002   2.13255
   A77        1.97989   0.00000   0.00008   0.00002   0.00010   1.97999
   A78        1.97839   0.00000   0.00001  -0.00001   0.00001   1.97839
   A79        3.15329   0.00000   0.00005   0.00006   0.00011   3.15340
   A80        2.99160   0.00000  -0.00002   0.00007   0.00005   2.99165
   A81        2.83739   0.00000  -0.00037   0.00027  -0.00010   2.83729
   A82        3.61520   0.00000  -0.00071  -0.00003  -0.00074   3.61446
    D1        0.82387   0.00000  -0.00007   0.00016   0.00010   0.82397
    D2        2.97691   0.00000  -0.00006   0.00017   0.00011   2.97702
    D3       -1.24810   0.00000  -0.00007   0.00016   0.00009  -1.24801
    D4        2.88155   0.00000  -0.00006   0.00015   0.00010   2.88164
    D5       -1.24860   0.00000  -0.00005   0.00016   0.00011  -1.24850
    D6        0.80957   0.00000  -0.00006   0.00015   0.00009   0.80966
    D7       -1.27572   0.00000  -0.00008   0.00016   0.00009  -1.27563
    D8        0.87732   0.00000  -0.00007   0.00017   0.00010   0.87742
    D9        2.93549   0.00000  -0.00008   0.00016   0.00008   2.93557
   D10        1.67989  -0.00001  -0.00033  -0.00011  -0.00044   1.67944
   D11       -1.45381  -0.00001  -0.00030  -0.00007  -0.00037  -1.45419
   D12       -0.42198   0.00000  -0.00035  -0.00009  -0.00045  -0.42243
   D13        2.72750   0.00000  -0.00032  -0.00006  -0.00038   2.72712
   D14       -2.49710   0.00000  -0.00036  -0.00013  -0.00049  -2.49759
   D15        0.65238   0.00000  -0.00032  -0.00010  -0.00042   0.65196
   D16        0.51944   0.00000  -0.00022   0.00016  -0.00006   0.51938
   D17        2.55562   0.00000  -0.00023   0.00014  -0.00009   2.55553
   D18       -1.62585   0.00000  -0.00013   0.00014   0.00001  -1.62585
   D19        2.64029   0.00000  -0.00024   0.00015  -0.00009   2.64020
   D20       -1.60672   0.00000  -0.00025   0.00012  -0.00012  -1.60684
   D21        0.49500   0.00000  -0.00015   0.00012  -0.00002   0.49497
   D22       -1.59176   0.00000  -0.00019   0.00018  -0.00002  -1.59178
   D23        0.44441   0.00000  -0.00021   0.00015  -0.00005   0.44436
   D24        2.54612   0.00000  -0.00010   0.00015   0.00005   2.54617
   D25       -1.10475   0.00000  -0.00008  -0.00009  -0.00017  -1.10491
   D26        3.10321   0.00000  -0.00010  -0.00007  -0.00017   3.10304
   D27        1.04255   0.00000  -0.00012  -0.00009  -0.00021   1.04234
   D28        3.02723   0.00000  -0.00007  -0.00007  -0.00014   3.02709
   D29        0.95200   0.00000  -0.00009  -0.00005  -0.00015   0.95186
   D30       -1.10867   0.00000  -0.00011  -0.00007  -0.00018  -1.10885
   D31        0.94901   0.00000  -0.00009  -0.00007  -0.00016   0.94885
   D32       -1.12621   0.00000  -0.00011  -0.00005  -0.00017  -1.12638
   D33        3.09631   0.00000  -0.00013  -0.00007  -0.00020   3.09610
   D34        0.97963   0.00000   0.00006   0.00022   0.00028   0.97991
   D35       -1.14063   0.00000   0.00006   0.00022   0.00027  -1.14036
   D36        3.06534   0.00000   0.00005   0.00020   0.00025   3.06558
   D37       -3.11383   0.00000   0.00003   0.00020   0.00023  -3.11360
   D38        1.04910   0.00000   0.00002   0.00019   0.00022   1.04932
   D39       -1.02812   0.00000   0.00001   0.00018   0.00019  -1.02793
   D40       -1.04708   0.00000   0.00006   0.00021   0.00027  -1.04680
   D41        3.11585   0.00000   0.00006   0.00021   0.00027   3.11612
   D42        1.03863   0.00000   0.00005   0.00019   0.00024   1.03887
   D43        0.11229   0.00000   0.00071   0.00000   0.00071   0.11300
   D44       -3.03708   0.00000   0.00068  -0.00003   0.00064  -3.03644
   D45       -0.04744   0.00000  -0.00025  -0.00011  -0.00036  -0.04780
   D46        3.10185   0.00000  -0.00021  -0.00008  -0.00029   3.10156
   D47        0.15566   0.00000  -0.00060   0.00006  -0.00054   0.15512
   D48        2.82364   0.00000   0.00011   0.00010   0.00021   2.82384
   D49       -1.72216   0.00000  -0.00005  -0.00005  -0.00010  -1.72226
   D50        3.10960   0.00000  -0.00019  -0.00004  -0.00023   3.10936
   D51        1.06234   0.00000  -0.00016  -0.00010  -0.00027   1.06207
   D52       -0.97190   0.00000  -0.00012  -0.00012  -0.00024  -0.97214
   D53       -0.37597   0.00000   0.00037  -0.00010   0.00027  -0.37570
   D54        3.06983   0.00000   0.00074  -0.00038   0.00037   3.07019
   D55        1.31579   0.00000   0.00078  -0.00035   0.00043   1.31621
   D56       -2.50950   0.00000   0.00039  -0.00008   0.00031  -2.50919
   D57        0.93630   0.00000   0.00076  -0.00035   0.00041   0.93671
   D58       -0.81775   0.00000   0.00080  -0.00033   0.00047  -0.81728
   D59        1.73580   0.00000   0.00042  -0.00010   0.00031   1.73611
   D60       -1.10159   0.00000   0.00079  -0.00038   0.00041  -1.10118
   D61       -2.85564   0.00000   0.00083  -0.00035   0.00047  -2.85516
   D62        2.88089   0.00000   0.00072  -0.00026   0.00046   2.88135
   D63        0.57643   0.00000   0.00111  -0.00023   0.00088   0.57731
   D64       -1.40467   0.00000   0.00085  -0.00023   0.00063  -1.40404
   D65        3.02824   0.00000   0.00051  -0.00018   0.00032   3.02857
   D66        0.89770   0.00000   0.00044  -0.00019   0.00025   0.89795
   D67       -1.13716   0.00000   0.00045  -0.00015   0.00030  -1.13686
   D68        0.38914   0.00000  -0.00017  -0.00024  -0.00041   0.38873
   D69       -1.74141   0.00000  -0.00023  -0.00024  -0.00048  -1.74189
   D70        2.50692   0.00000  -0.00023  -0.00021  -0.00044   2.50649
   D71       -1.32470   0.00000   0.00001  -0.00011  -0.00010  -1.32480
   D72        2.82794   0.00000  -0.00006  -0.00011  -0.00018   2.82777
   D73        0.79309   0.00000  -0.00006  -0.00008  -0.00013   0.79296
   D74        3.10197   0.00000   0.00052  -0.00012   0.00039   3.10236
   D75       -0.29948   0.00000   0.00011   0.00014   0.00025  -0.29924
   D76        1.35431   0.00000   0.00023   0.00011   0.00034   1.35465
   D77       -1.07442   0.00000  -0.00001   0.00007   0.00006  -1.07436
   D78       -3.13632   0.00000  -0.00002   0.00007   0.00005  -3.13627
   D79        0.90702   0.00000   0.00000   0.00009   0.00009   0.90711
   D80        3.08996   0.00000  -0.00001   0.00007   0.00006   3.09002
   D81        1.02806   0.00000  -0.00002   0.00007   0.00005   1.02812
   D82       -1.21178   0.00000   0.00000   0.00009   0.00009  -1.21169
   D83        1.00198   0.00000  -0.00001   0.00008   0.00006   1.00204
   D84       -1.05993   0.00000  -0.00002   0.00007   0.00006  -1.05987
   D85        2.98342   0.00000   0.00000   0.00009   0.00009   2.98351
   D86       -3.08925   0.00000  -0.00011   0.00005  -0.00005  -3.08931
   D87        1.07025   0.00000  -0.00012   0.00006  -0.00005   1.07019
   D88       -1.01132   0.00000  -0.00012   0.00005  -0.00008  -1.01139
   D89       -1.03971   0.00000  -0.00011   0.00006  -0.00005  -1.03976
   D90        3.11979   0.00000  -0.00012   0.00006  -0.00005   3.11974
   D91        1.03823   0.00000  -0.00012   0.00005  -0.00008   1.03815
   D92        1.20125   0.00000  -0.00013   0.00003  -0.00010   1.20115
   D93       -0.92243   0.00000  -0.00014   0.00004  -0.00010  -0.92253
   D94       -3.00400   0.00000  -0.00014   0.00002  -0.00012  -3.00412
   D95       -0.75855   0.00000   0.00000   0.00018   0.00018  -0.75837
   D96       -2.92236   0.00000  -0.00001   0.00019   0.00019  -2.92217
   D97        1.31045   0.00000   0.00002   0.00019   0.00021   1.31066
   D98       -2.77332   0.00000  -0.00001   0.00017   0.00017  -2.77315
   D99        1.34606   0.00000  -0.00001   0.00019   0.00017   1.34623
   D100      -0.70432   0.00000   0.00001   0.00019   0.00020  -0.70412
   D101       1.27964   0.00000   0.00002   0.00020   0.00022   1.27986
   D102      -0.88416   0.00000   0.00001   0.00021   0.00022  -0.88394
   D103      -2.93454   0.00000   0.00004   0.00021   0.00025  -2.93429
   D104      -3.09035   0.00000   0.00005  -0.00001   0.00004  -3.09031
   D105       0.01072   0.00000   0.00006   0.00000   0.00006   0.01078
   D106      -2.65780   0.00000   0.00021   0.00034   0.00055  -2.65725
   D107      -0.52870   0.00000   0.00031   0.00034   0.00065  -0.52805
   D108       1.49911   0.00000   0.00030   0.00033   0.00064   1.49975
   D109      -0.41012   0.00000   0.00020   0.00029   0.00049  -0.40963
   D110       1.71898   0.00000   0.00031   0.00028   0.00059   1.71957
   D111      -2.53640   0.00000   0.00030   0.00028   0.00058  -2.53581
   D112       1.53961   0.00000   0.00021   0.00035   0.00055   1.54017
   D113      -2.61447   0.00000   0.00031   0.00034   0.00065  -2.61382
   D114      -0.58666   0.00000   0.00030   0.00034   0.00064  -0.58602
   D115      -0.78745   0.00000  -0.00006  -0.00019  -0.00026  -0.78771
   D116       2.39457   0.00000  -0.00007  -0.00021  -0.00028   2.39429
   D117      -3.00124   0.00000  -0.00008  -0.00018  -0.00026  -3.00150
   D118       0.18078   0.00000  -0.00009  -0.00019  -0.00029   0.18050
   D119       1.30256   0.00000  -0.00009  -0.00022  -0.00031   1.30225
   D120      -1.79861   0.00000  -0.00010  -0.00023  -0.00034  -1.79895
   D121      -2.95564   0.00000  -0.00004  -0.00002  -0.00005  -2.95569
   D122       0.14269   0.00000  -0.00003   0.00000  -0.00003   0.14266
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003323     0.001800     NO 
 RMS     Displacement     0.000808     0.001200     YES
 Predicted change in Energy=-8.274957D-09
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 20 20:53:08 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.816393   -0.298475   -0.743831
      2          6           0        3.627284    0.828534   -0.057205
      3          6           0        4.800887    0.315935    0.769791
      4          1           0        4.490051   -0.303325    1.604028
      5          1           0        5.337146    1.162980    1.182555
      6          1           0        5.508128   -0.243717    0.161843
      7          6           0        4.124985    1.817867   -1.107932
      8          1           0        3.329994    2.241365   -1.713649
      9          1           0        4.837004    1.341289   -1.776193
     10          1           0        4.625751    2.645110   -0.616944
     11          6           0        2.491735   -1.427276    0.211639
     12          8           0        1.422731   -1.475558    0.786426
     13          7           0        1.521032    0.218692   -1.218133
     14          1           0        1.601267    1.195279   -1.452156
     15          1           0        1.248398   -0.250093   -2.069520
     16         29           0        0.067037   -0.093417    0.233519
     17          1           0       -3.875480    1.515270   -1.354783
     18          1           0       -5.168211    1.836465    0.724855
     19          1           0       -5.560910    0.121848    0.753694
     20          6           0       -5.294540    0.950767    0.109209
     21          6           0       -4.037407    0.659484   -0.702957
     22          1           0       -4.422724   -1.459311   -0.980004
     23          6           0       -4.205216   -0.579038   -1.578128
     24          1           0       -3.326120   -0.789979   -2.181121
     25          8           0       -3.606397   -1.083812    1.601465
     26          6           0       -2.762266    0.610191    0.162642
     27          1           0       -6.124225    1.130874   -0.566770
     28          7           0       -1.531413    0.826579   -0.623044
     29          6           0       -2.557428   -0.650762    0.970763
     30          8           0       -1.475153   -1.194591    1.057839
     31          1           0       -3.387554   -1.858603    2.126662
     32          1           0       -5.033883   -0.433882   -2.262677
     33         17           0        0.377672    1.515758    2.005442
     34          1           0        2.937623    1.336048    0.612943
     35          1           0        3.393915   -0.701097   -1.571241
     36          8           0        3.364197   -2.363041    0.437852
     37          1           0        4.164120   -2.269398   -0.079985
     38          1           0       -2.812150    1.404380    0.902664
     39          1           0       -1.659021    0.484944   -1.564846
     40          1           0       -1.358522    1.816674   -0.703870
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548918   0.000000
     3  C    2.570363   1.524474   0.000000
     4  H    2.883330   2.187502   1.084460   0.000000
     5  H    3.492994   2.138338   1.084174   1.745067   0.000000
     6  H    2.840542   2.176070   1.087658   1.766332   1.746392
     7  C    2.514734   1.526603   2.497696   3.462290   2.672928
     8  H    2.766789   2.197335   3.469622   4.339143   3.685047
     9  H    2.799547   2.163622   2.744939   3.775053   3.006015
    10  H    3.457538   2.147136   2.716387   3.693832   2.437414
    11  C    1.514106   2.539769   2.946608   2.682402   3.968434
    12  O    2.381072   3.298576   3.823828   3.383941   4.737241
    13  N    1.473223   2.481121   3.836502   4.129427   4.606269
    14  H    2.051721   2.486993   3.993477   4.464431   4.571601
    15  H    2.053875   3.297264   4.582821   4.899602   5.412082
    16  Cu   2.925102   3.689156   4.781683   4.635236   5.500296
    17  H    6.960180   7.645050   9.012855   9.057812   9.562148
    18  H    8.394576   8.887535  10.084490   9.931449  10.536869
    19  H    8.520473   9.250939  10.363627  10.095824  10.956072
    20  C    8.250789   8.924213  10.136914   9.977247  10.687837
    21  C    6.920544   7.693702   8.966741   8.886322   9.575537
    22  H    7.335402   8.419526   9.554489   9.351528  10.334802
    23  C    7.076564   8.102007   9.350058   9.263358  10.085270
    24  H    6.327547   7.448519   8.716603   8.698087   9.496344
    25  O    6.882543   7.663837   8.563492   8.133981   9.230955
    26  C    5.724404   6.397058   7.593187   7.450383   8.182070
    27  H    9.055885   9.769493  11.036693  10.928502  11.594145
    28  N    4.492633   5.189637   6.503750   6.518785   7.109885
    29  C    5.651715   6.441715   7.424263   7.084398   8.103013
    30  O    4.739874   5.601001   6.461682   6.056099   7.209793
    31  H    7.011611   7.822911   8.580226   8.046658   9.281255
    32  H    7.997004   9.026274  10.318953  10.279775  11.044358
    33  Cl   4.098451   3.909829   4.746708   4.514627   5.039641
    34  H    2.127721   1.087337   2.130020   2.465730   2.472271
    35  H    1.086390   2.164841   2.914507   3.382612   3.851535
    36  O    2.441085   3.240439   3.057968   2.621058   4.108520
    37  H    2.478224   3.144184   2.794913   2.609133   3.840731
    38  H    6.106648   6.535996   7.691599   7.531952   8.157674
    39  H    4.617049   5.507817   6.870917   6.962342   7.546807
    40  H    4.680317   5.123754   6.508625   6.635253   6.986979
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788466   0.000000
     8  H    3.799654   1.085475   0.000000
     9  H    2.592033   1.086586   1.756453   0.000000
    10  H    3.119362   1.084511   1.744924   1.757394   0.000000
    11  C    3.240666   3.865195   4.227096   4.137235   4.671713
    12  O    4.312540   4.662341   4.868628   5.114577   5.404506
    13  N    4.244419   3.057790   2.758457   3.545042   3.986002
    14  H    4.465341   2.622072   2.037442   3.255198   3.456457
    15  H    4.808776   3.670949   3.266045   3.936576   4.679604
    16  Cu   5.443638   4.681821   4.459771   5.371211   5.385600
    17  H    9.666762   8.009991   7.250852   8.724405   8.607664
    18  H   10.891664   9.472220   8.850409  10.324958   9.918469
    19  H   11.090876  10.007932   9.467223  10.770514  10.583646
    20  C   10.868634   9.537335   8.909043  10.312877  10.090108
    21  C    9.627091   8.254120   7.602791   8.965035   8.888218
    22  H   10.069920   9.155304   8.621941   9.706690   9.942483
    23  C    9.873651   8.680927   8.046889   9.246006   9.450132
    24  H    9.155972   7.966905   7.328808   8.446470   8.802201
    25  O    9.265681   8.691079   8.376175   9.411733   9.305615
    26  C    8.314359   7.106833   6.580032   7.876705   7.702691
    27  H   11.735928  10.286454   9.588054  11.029756  10.856216
    28  N    7.163569   5.763038   5.179220   6.492412   6.420106
    29  C    8.116232   7.420899   7.087468   8.135825   8.061119
    30  O    7.104447   6.717665   6.525057   7.369243   7.400624
    31  H    9.252109   8.967568   8.756893   9.649608   9.592907
    32  H   10.818894   9.502036   8.798456  10.041032  10.271182
    33  Cl   5.728541   4.881263   4.803577   5.849516   5.118449
    34  H    3.050680   2.145552   2.527170   3.052155   2.464963
    35  H    2.771763   2.663513   2.946599   2.509153   3.691233
    36  O    3.027235   4.521973   5.082389   4.559957   5.271212
    37  H    2.442994   4.214729   4.869456   4.045609   4.965260
    38  H    8.514227   7.234453   6.728415   8.104925   7.692268
    39  H    7.408132   5.953166   5.291259   6.555633   6.712912
    40  H    7.221187   5.498374   4.814789   6.305585   6.041969
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214694   0.000000
    13  N    2.386572   2.626481   0.000000
    14  H    3.230936   3.489483   1.007436   0.000000
    15  H    2.852251   3.112649   1.009429   1.610825   0.000000
    16  Cu   2.767458   2.013436   2.078174   2.618415   2.593097
    17  H    7.187050   6.449873   5.551768   5.486951   5.466396
    18  H    8.342073   7.376571   7.151109   7.139771   7.303090
    19  H    8.218194   7.164078   7.351964   7.570654   7.380755
    20  C    8.141970   7.174079   6.982105   7.074588   6.999926
    21  C    6.915255   6.048948   5.599638   5.713406   5.534849
    22  H    7.016465   6.106544   6.180666   6.599866   5.900074
    23  C    6.983690   6.169979   5.792744   6.072834   5.485579
    24  H    6.322887   5.641626   5.043773   5.362069   4.607618
    25  O    6.263929   5.109783   5.994763   6.452800   6.143310
    26  C    5.635442   4.717378   4.517350   4.689383   4.669910
    27  H    9.021354   8.098220   7.726986   7.776328   7.649895
    28  N    4.686393   4.001675   3.168766   3.261449   3.313437
    29  C    5.164619   4.068898   4.709676   5.154914   4.887551
    30  O    4.062806   2.924096   4.019271   4.634211   4.253255
    31  H    6.198338   5.008173   6.292617   6.857293   6.456570
    32  H    7.983985   7.215953   6.669621   6.880140   6.287936
    33  Cl   4.043321   3.395014   3.658017   3.681694   4.525672
    34  H    2.827689   3.198456   2.570614   2.463797   3.544705
    35  H    2.126011   3.169219   2.116220   2.612281   2.248317
    36  O    1.299237   2.162966   3.578392   4.397919   3.902316
    37  H    1.895015   2.982627   3.804193   4.522726   4.066605
    38  H    6.052024   5.122672   4.967907   5.006710   5.297094
    39  H    4.903189   4.343874   3.209958   3.338675   3.041062
    40  H    5.117211   4.560168   3.333143   3.115511   3.596186
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.544669   0.000000
    18  H    5.601221   2.469658   0.000000
    19  H    5.656033   3.037758   1.759249   0.000000
    20  C    5.463725   2.115577   1.086020   1.083246   0.000000
    21  C    4.276717   1.087872   2.168559   2.175305   1.524744
    22  H    4.847294   3.047633   3.784763   2.607919   2.784767
    23  C    4.665837   2.131839   3.473578   2.786852   2.524686
    24  H    4.222464   2.509742   4.328533   3.799849   3.485755
    25  O    4.043053   3.945508   3.425744   2.447948   3.035815
    26  C    2.916341   2.088299   2.758333   2.901764   2.555633
    27  H    6.361688   2.413623   1.755025   1.754732   1.085247
    28  N    2.033503   2.550370   4.007867   4.316121   3.835720
    29  C    2.782441   3.440512   3.614271   3.108850   3.286177
    30  O    2.066503   4.350364   4.789244   4.303363   4.482208
    31  H    4.316720   4.872530   4.334666   3.245104   3.949592
    32  H    5.689139   2.442410   3.754713   3.112088   2.758811
    33  Cl   2.413638   5.420370   5.700840   6.227087   6.007405
    34  H    3.229179   7.093831   8.122037   8.585986   8.256555
    35  H    3.833347   7.602845   9.220698   9.288243   9.002323
    36  O    4.008018   8.406412   9.514211   9.269950   9.277018
    37  H    4.649652   8.976859  10.227330  10.049342   9.993573
    38  H    3.313739   2.497806   2.401945   3.036901   2.645298
    39  H    2.558885   2.453241   4.402699   4.553264   4.029449
    40  H    2.561125   2.617176   4.068830   4.759937   4.111342
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171294   0.000000
    23  C    1.525786   1.086251   0.000000
    24  H    2.189027   1.758757   1.086695   0.000000
    25  O    2.921509   2.733381   3.274629   3.804321   0.000000
    26  C    1.541972   2.888875   2.554732   2.787766   2.377481
    27  H    2.143727   3.126488   2.762108   3.758351   3.993186
    28  N    2.512829   3.703025   3.168149   2.874342   3.592158
    29  C    2.590062   2.817547   3.035983   3.247252   1.298328
    30  O    3.619827   3.593195   3.844538   3.752420   2.202273
    31  H    3.843152   3.298846   4.003914   4.438776   0.961262
    32  H    2.149684   1.752219   1.084605   1.746399   4.170339
    33  Cl   5.249910   6.388092   6.183284   6.046636   4.774282
    34  H    7.130243   8.032821   7.712878   7.180617   7.046779
    35  H    7.604580   7.875550   7.600114   6.748239   7.695252
    36  O    8.075942   7.966378   8.033857   7.354855   7.181895
    37  H    8.731064   8.671802   8.668767   7.918785   8.038272
    38  H    2.152706   3.786702   3.468272   3.819569   2.703748
    39  H    2.535752   3.429318   2.759591   2.187337   4.034699
    40  H    2.918135   4.494180   3.821967   3.584460   4.333628
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479357   0.000000
    28  N    1.476186   4.603226   0.000000
    29  C    1.511629   4.273205   2.403219   0.000000
    30  O    2.390665   5.446193   2.629384   1.214352   0.000000
    31  H    3.216101   4.866304   4.268061   1.866573   2.289230
    32  H    3.483176   2.552139   4.067488   4.078603   4.926365
    33  Cl   3.751689   7.002791   3.320920   3.791989   3.417149
    34  H    5.763538   9.140618   4.664708   5.854146   5.106335
    35  H    6.528736   9.744746   5.243255   6.471692   5.555485
    36  O    6.815380  10.161047   5.938533   6.187207   5.016868
    37  H    7.505046  10.846605   6.505312   6.993086   5.852456
    38  H    1.086672   3.633715   2.074108   2.071987   2.926823
    39  H    2.053547   4.620761   1.009946   2.919979   3.119795
    40  H    2.043756   4.816747   1.008321   3.214033   3.490693
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899646   0.000000
    33  Cl   5.057464   7.162602   0.000000
    34  H    7.246034   8.657179   2.919708   0.000000
    35  H    7.810418   8.460335   5.177338   3.021394   0.000000
    36  O    6.978014   9.030076   5.140209   3.727718   2.607564
    37  H    7.878186   9.629980   5.745746   3.870877   2.297090
    38  H    3.532184   4.281903   3.376905   5.757472   7.004889
    39  H    4.701837   3.566638   4.237647   5.157158   5.190269
    40  H    5.063254   4.582921   3.231917   4.519054   5.447674
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957497   0.000000
    38  H    7.249605   7.945475   0.000000
    39  H    6.111835   6.610611   2.874661   0.000000
    40  H    6.409182   6.898172   2.205441   1.614028   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.96D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.828974   -0.089209   -0.988699
      2          6           0       -3.631097   -0.854976    0.092665
      3          6           0       -4.804611   -0.061066    0.655330
      4          1           0       -4.494291    0.839195    1.174257
      5          1           0       -5.334649   -0.677258    1.372827
      6          1           0       -5.517129    0.209276   -0.120707
      7          6           0       -4.126973   -2.181494   -0.477398
      8          1           0       -3.331776   -2.807342   -0.870121
      9          1           0       -4.844017   -2.011342   -1.275876
     10          1           0       -4.621351   -2.748380    0.303880
     11          6           0       -2.507257    1.326976   -0.560403
     12          8           0       -1.436507    1.603029   -0.057641
     13          7           0       -1.532427   -0.747124   -1.226393
     14          1           0       -1.608019   -1.736805   -1.053927
     15          1           0       -1.265447   -0.653000   -2.195315
     16         29           0       -0.075062    0.120014   -0.025158
     17          1           0        3.870746   -1.971555   -0.867752
     18          1           0        5.172627   -1.437690    1.161855
     19          1           0        5.555813    0.149495    0.506900
     20          6           0        5.291807   -0.867922    0.245013
     21          6           0        4.030187   -0.926953   -0.609198
     22          1           0        4.402641    0.910115   -1.705089
     23          6           0        4.187948   -0.135902   -1.904331
     24          1           0        3.305550   -0.184414   -2.536729
     25          8           0        3.597597    1.585058    0.818347
     26          6           0        2.757869   -0.543515    0.173018
     27          1           0        6.120084   -1.298006   -0.308835
     28          7           0        1.525468   -1.058079   -0.455899
     29          6           0        2.548839    0.933647    0.416569
     30          8           0        1.463850    1.463423    0.286997
     31          1           0        3.376281    2.503702    0.994809
     32          1           0        5.014981   -0.537295   -2.479890
     33         17           0       -0.370387   -0.656601    2.240963
     34          1           0       -2.936229   -1.052868    0.905253
     35          1           0       -3.411675   -0.049511   -1.904738
     36          8           0       -3.384140    2.272519   -0.718648
     37          1           0       -4.185358    1.978386   -1.152625
     38          1           0        2.814828   -0.979329    1.166838
     39          1           0        1.647817   -1.117063   -1.456669
     40          1           0        1.357841   -1.999813   -0.136915
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6803658      0.1711953      0.1668435
 Leave Link  202 at Tue Jul 20 20:53:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.3706802143 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.52D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       6.98%
 GePol: Cavity surface area                          =    367.902 Ang**2
 GePol: Cavity volume                                =    400.707 Ang**3
 Leave Link  301 at Tue Jul 20 20:53:08 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.44D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   592   592 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Tue Jul 20 20:53:09 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 20 20:53:09 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26013.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000715    0.000008    0.000006 Ang=  -0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 20 20:53:11 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for    666.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   1977    488.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    155.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.96D-12 for   2162   1964.
 E= -2905.09672759058    
 DIIS: error= 2.71D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09672759058     IErMin= 1 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 5.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=2.31D-03              OVMax= 1.81D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.00D+00
 E= -2905.09672948812     Delta-E=       -0.000001897545 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09672948812     IErMin= 2 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 5.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.82D-06 MaxDP=5.60D-04 DE=-1.90D-06 OVMax= 5.84D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.00D+00  1.06D+00
 E= -2905.09672955567     Delta-E=       -0.000000067551 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09672955567     IErMin= 3 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-01 0.339D+00 0.704D+00
 Coeff:     -0.433D-01 0.339D+00 0.704D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.87D-07 MaxDP=1.28D-04 DE=-6.76D-08 OVMax= 2.11D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.00D+00  1.07D+00  1.05D+00
 E= -2905.09672956131     Delta-E=       -0.000000005637 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09672956131     IErMin= 4 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03-0.552D-01 0.329D+00 0.726D+00
 Coeff:     -0.224D-03-0.552D-01 0.329D+00 0.726D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=4.68D-05 DE=-5.64D-09 OVMax= 1.54D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.07D+00  1.14D+00  9.82D-01
 E= -2905.09672956355     Delta-E=       -0.000000002240 Rises=F Damp=F
 DIIS: error= 9.41D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09672956355     IErMin= 5 ErrMin= 9.41D-07
 ErrMax= 9.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 8.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-02-0.499D-01 0.891D-01 0.314D+00 0.643D+00
 Coeff:      0.311D-02-0.499D-01 0.891D-01 0.314D+00 0.643D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.76D-08 MaxDP=1.88D-05 DE=-2.24D-09 OVMax= 1.16D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  1.00D+00  1.07D+00  1.15D+00  9.70D-01  9.91D-01
 E= -2905.09672956432     Delta-E=       -0.000000000766 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09672956432     IErMin= 6 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-03 0.691D-02-0.587D-01-0.126D+00 0.593D-01 0.112D+01
 Coeff:      0.305D-03 0.691D-02-0.587D-01-0.126D+00 0.593D-01 0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.00D-08 MaxDP=7.16D-06 DE=-7.66D-10 OVMax= 1.93D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.96D-08    CP:  1.00D+00  1.07D+00  1.17D+00  1.00D+00  1.22D+00
                    CP:  1.43D+00
 E= -2905.09672956521     Delta-E=       -0.000000000898 Rises=F Damp=F
 DIIS: error= 8.36D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09672956521     IErMin= 7 ErrMin= 8.36D-07
 ErrMax= 8.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 4.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02 0.260D-01-0.579D-01-0.186D+00-0.283D+00 0.336D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.136D-02 0.260D-01-0.579D-01-0.186D+00-0.283D+00 0.336D+00
 Coeff:      0.117D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.07D-08 MaxDP=9.35D-06 DE=-8.98D-10 OVMax= 2.47D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.07D+00  1.17D+00  1.01D+00  1.48D+00
                    CP:  1.92D+00  1.91D+00
 E= -2905.09672956645     Delta-E=       -0.000000001238 Rises=F Damp=F
 DIIS: error= 7.32D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09672956645     IErMin= 8 ErrMin= 7.32D-07
 ErrMax= 7.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 3.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02 0.496D-02 0.502D-01 0.674D-01-0.248D+00-0.133D+01
 Coeff-Com:  0.649D+00 0.180D+01
 Coeff:     -0.112D-02 0.496D-02 0.502D-01 0.674D-01-0.248D+00-0.133D+01
 Coeff:      0.649D+00 0.180D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=1.87D-05 DE=-1.24D-09 OVMax= 5.49D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.35D-08    CP:  1.00D+00  1.07D+00  1.19D+00  1.00D+00  1.87D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00
 E= -2905.09672956823     Delta-E=       -0.000000001774 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09672956823     IErMin= 9 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 3.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-03-0.247D-01 0.103D+00 0.256D+00 0.106D+00-0.145D+01
 Coeff-Com: -0.711D+00 0.150D+01 0.122D+01
 Coeff:      0.585D-03-0.247D-01 0.103D+00 0.256D+00 0.106D+00-0.145D+01
 Coeff:     -0.711D+00 0.150D+01 0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=2.00D-05 DE=-1.77D-09 OVMax= 6.60D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.07D+00  1.22D+00  9.82D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2905.09672956950     Delta-E=       -0.000000001275 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09672956950     IErMin=10 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.197D-01 0.415D-01 0.132D+00 0.203D+00-0.212D+00
 Coeff-Com: -0.802D+00-0.101D-01 0.759D+00 0.908D+00
 Coeff:      0.103D-02-0.197D-01 0.415D-01 0.132D+00 0.203D+00-0.212D+00
 Coeff:     -0.802D+00-0.101D-01 0.759D+00 0.908D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.42D-05 DE=-1.28D-09 OVMax= 3.84D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  1.00D+00  1.07D+00  1.23D+00  9.67D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2905.09672956965     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 9.21D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09672956965     IErMin=11 ErrMin= 9.21D-08
 ErrMax= 9.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 6.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.117D-02-0.542D-02-0.697D-02 0.337D-01 0.170D+00
 Coeff-Com: -0.854D-01-0.236D+00-0.334D-02 0.222D+00 0.913D+00
 Coeff:      0.171D-03-0.117D-02-0.542D-02-0.697D-02 0.337D-01 0.170D+00
 Coeff:     -0.854D-01-0.236D+00-0.334D-02 0.222D+00 0.913D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=2.30D-06 DE=-1.52D-10 OVMax= 6.82D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00  1.07D+00  1.24D+00  9.64D-01  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.22D+00
 E= -2905.09672956973     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 7.77D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09672956973     IErMin=12 ErrMin= 7.77D-08
 ErrMax= 7.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 5.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-04 0.242D-02-0.764D-02-0.208D-01-0.173D-01 0.851D-01
 Coeff-Com:  0.822D-01-0.755D-01-0.107D+00-0.477D-01 0.308D+00 0.798D+00
 Coeff:     -0.890D-04 0.242D-02-0.764D-02-0.208D-01-0.173D-01 0.851D-01
 Coeff:      0.822D-01-0.755D-01-0.107D+00-0.477D-01 0.308D+00 0.798D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.18D-09 MaxDP=4.96D-07 DE=-7.37D-11 OVMax= 1.19D-06

 Error on total polarization charges =  0.01639
 SCF Done:  E(UBHandHLYP) =  -2905.09672957     A.U. after   12 cycles
            NFock= 12  Conv=0.52D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900684114513D+03 PE=-1.120720914669D+04 EE= 3.235057622392D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 20 20:59:00 2021, MaxMem=  4294967296 cpu:      5537.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96733133D+02


 **** Warning!!: The largest beta MO coefficient is  0.95697186D+02

 Leave Link  801 at Tue Jul 20 20:59:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Tue Jul 20 20:59:02 2021, MaxMem=  4294967296 cpu:        24.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 20 20:59:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 20 21:13:37 2021, MaxMem=  4294967296 cpu:     13934.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D+01 5.51D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-01 9.21D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-03 4.60D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.33D-05 6.01D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-07 3.19D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.15D-09 2.67D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.74D-11 2.42D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-13 2.20D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.10D-15 5.55D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.30D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 20 22:43:36 2021, MaxMem=  4294967296 cpu:     86043.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul 20 22:43:55 2021, MaxMem=  4294967296 cpu:       305.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 20 22:43:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 20 22:53:58 2021, MaxMem=  4294967296 cpu:      9618.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.79447101D-01-1.08571014D+00-5.33027253D+00
 Polarizability= 2.47164538D+02-1.90111202D+00 2.06414492D+02
                 5.22943738D+00 8.70389951D-01 1.99006853D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000677    0.000003074   -0.000006255
      2        6          -0.000001878    0.000000387    0.000000063
      3        6           0.000001120   -0.000003105   -0.000002097
      4        1           0.000001719   -0.000007062   -0.000005668
      5        1           0.000000525   -0.000004337    0.000000851
      6        1           0.000000452    0.000001529   -0.000003574
      7        6          -0.000001456    0.000004812    0.000004727
      8        1          -0.000000171    0.000007928    0.000006346
      9        1          -0.000000813    0.000007840    0.000002634
     10        1          -0.000001031    0.000003109    0.000007958
     11        6           0.000000917   -0.000000188   -0.000008920
     12        8           0.000000399   -0.000006718   -0.000012157
     13        7          -0.000001205    0.000006754    0.000000895
     14        1          -0.000001935    0.000004998    0.000003530
     15        1          -0.000001038    0.000007789   -0.000002884
     16       29           0.000000457    0.000002455    0.000005926
     17        1          -0.000000625    0.000004584    0.000008557
     18        1           0.000000481   -0.000005571    0.000010366
     19        1           0.000000558   -0.000005954    0.000003067
     20        6           0.000000168   -0.000003019    0.000006858
     21        6          -0.000000974    0.000000380    0.000003971
     22        1           0.000000185    0.000002297   -0.000004685
     23        6          -0.000000151    0.000004397   -0.000000339
     24        1          -0.000000451    0.000009271   -0.000001810
     25        8           0.000002318   -0.000008051   -0.000003283
     26        6           0.000000396   -0.000000682    0.000002349
     27        1          -0.000000655   -0.000000149    0.000008006
     28        7          -0.000000084    0.000002291   -0.000000566
     29        6          -0.000001652   -0.000005206    0.000001141
     30        8           0.000003012   -0.000010995   -0.000007333
     31        1           0.000001578   -0.000012105   -0.000007824
     32        1          -0.000000917    0.000007636    0.000000046
     33       17          -0.000000193   -0.000009876    0.000002943
     34        1           0.000000456   -0.000003020    0.000003553
     35        1          -0.000001361    0.000006343   -0.000008173
     36        8           0.000000606   -0.000001638   -0.000014032
     37        1           0.000001224    0.000001186   -0.000012664
     38        1           0.000000937   -0.000007746    0.000006922
     39        1           0.000000347    0.000004164    0.000003223
     40        1          -0.000001940    0.000002200    0.000008332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014032 RMS     0.000004916
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 20 22:53:58 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003560 RMS     0.000000930
 Search for a local minimum.
 Step number  15 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .92992D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.40D-06 DEPred=-8.27D-09 R=-1.69D+02
 Trust test=-1.69D+02 RLast= 3.62D-03 DXMaxT set to 1.99D-01
 ITU= -1  1  1  1  1 -1  0  0  0 -1  1  0  0  1  0
     Eigenvalues ---    0.00040   0.00081   0.00155   0.00197   0.00207
     Eigenvalues ---    0.00242   0.00299   0.00323   0.00410   0.00580
     Eigenvalues ---    0.00658   0.00922   0.01284   0.01426   0.01630
     Eigenvalues ---    0.01796   0.02012   0.02571   0.02917   0.03368
     Eigenvalues ---    0.03562   0.03617   0.03660   0.03804   0.03829
     Eigenvalues ---    0.04061   0.04214   0.04385   0.04434   0.04553
     Eigenvalues ---    0.04569   0.04716   0.04731   0.04764   0.04778
     Eigenvalues ---    0.04843   0.04870   0.04928   0.04946   0.04968
     Eigenvalues ---    0.04988   0.05065   0.05240   0.05341   0.05513
     Eigenvalues ---    0.05745   0.05883   0.06144   0.06719   0.07565
     Eigenvalues ---    0.07940   0.10033   0.12194   0.12622   0.12695
     Eigenvalues ---    0.12811   0.13010   0.13044   0.13074   0.13563
     Eigenvalues ---    0.14416   0.14499   0.15091   0.15162   0.15627
     Eigenvalues ---    0.15683   0.16086   0.16669   0.17414   0.17591
     Eigenvalues ---    0.18724   0.19231   0.19497   0.20191   0.21175
     Eigenvalues ---    0.22497   0.23762   0.24573   0.27429   0.27507
     Eigenvalues ---    0.29998   0.30525   0.31040   0.31064   0.31689
     Eigenvalues ---    0.31723   0.33256   0.34317   0.34846   0.34924
     Eigenvalues ---    0.35013   0.35058   0.35165   0.35193   0.35317
     Eigenvalues ---    0.35323   0.35475   0.35494   0.35725   0.36111
     Eigenvalues ---    0.36204   0.36227   0.36379   0.37289   0.46878
     Eigenvalues ---    0.46997   0.47513   0.47829   0.49665   0.50334
     Eigenvalues ---    0.54987   0.55787   0.81671   0.82178
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-9.56426240D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.82D-06 SmlDif=  1.00D-05
 RMS Error=  0.1023706206D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.62098    0.37722    0.02072    0.00012   -0.01904
 Iteration  1 RMS(Cart)=  0.00049933 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 2.61D-03 DCOld= 1.00D+10 DXMaxT= 1.99D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92703   0.00000   0.00001   0.00000   0.00001   2.92704
    R2        2.86125   0.00000   0.00000   0.00000   0.00000   2.86125
    R3        2.78399   0.00000   0.00000   0.00000   0.00000   2.78399
    R4        2.05298   0.00000   0.00001   0.00000   0.00001   2.05299
    R5        2.88084   0.00000   0.00001   0.00000   0.00000   2.88084
    R6        2.88486   0.00000   0.00000   0.00000   0.00000   2.88486
    R7        2.05477   0.00000   0.00000   0.00000   0.00000   2.05477
    R8        2.04933   0.00000   0.00000   0.00000   0.00000   2.04933
    R9        2.04879   0.00000   0.00000   0.00000   0.00000   2.04879
   R10        2.05538   0.00000   0.00000   0.00000   0.00000   2.05537
   R11        2.05125   0.00000   0.00000   0.00000   0.00000   2.05125
   R12        2.05335   0.00000   0.00000   0.00000   0.00000   2.05335
   R13        2.04943   0.00000   0.00000   0.00000   0.00000   2.04943
   R14        2.29544   0.00000   0.00000   0.00000   0.00000   2.29544
   R15        2.45520   0.00000   0.00000   0.00000   0.00000   2.45520
   R16        3.80484   0.00000  -0.00004  -0.00003  -0.00007   3.80477
   R17        1.90378   0.00000   0.00000   0.00000   0.00000   1.90378
   R18        1.90755   0.00000   0.00000   0.00000   0.00000   1.90755
   R19        3.92718   0.00000   0.00005   0.00003   0.00008   3.92726
   R20        3.84276   0.00000  -0.00004  -0.00002  -0.00006   3.84271
   R21        3.90513   0.00000   0.00014   0.00002   0.00016   3.90529
   R22        4.56111   0.00000  -0.00014   0.00000  -0.00014   4.56097
   R23        2.05578   0.00000   0.00000   0.00000   0.00000   2.05578
   R24        2.05228   0.00000   0.00000   0.00000   0.00000   2.05228
   R25        2.04704   0.00000   0.00000   0.00000   0.00000   2.04704
   R26        2.88135   0.00000   0.00000   0.00000   0.00000   2.88135
   R27        2.05082   0.00000   0.00000   0.00000   0.00000   2.05082
   R28        2.88332   0.00000   0.00000   0.00000   0.00000   2.88332
   R29        2.91390   0.00000   0.00000   0.00000   0.00000   2.91390
   R30        2.05272   0.00000   0.00000   0.00000   0.00000   2.05272
   R31        2.05356   0.00000   0.00000   0.00000   0.00000   2.05356
   R32        2.04961   0.00000   0.00000   0.00000   0.00000   2.04961
   R33        2.45348   0.00000   0.00000   0.00000   0.00001   2.45349
   R34        1.81652   0.00000   0.00000   0.00000   0.00000   1.81652
   R35        2.78959   0.00000   0.00000   0.00000   0.00000   2.78959
   R36        2.85656   0.00000   0.00001   0.00000   0.00001   2.85657
   R37        2.05351   0.00000   0.00000   0.00000   0.00000   2.05351
   R38        1.90852   0.00000   0.00000   0.00000   0.00000   1.90852
   R39        1.90545   0.00000   0.00000   0.00000   0.00000   1.90545
   R40        2.29479   0.00000   0.00000   0.00000   0.00000   2.29479
   R41        1.80941   0.00000   0.00000   0.00000   0.00000   1.80940
    A1        1.95516   0.00000   0.00005   0.00000   0.00004   1.95520
    A2        1.92582   0.00000  -0.00006   0.00000  -0.00006   1.92576
    A3        1.90601   0.00000   0.00005   0.00000   0.00005   1.90606
    A4        1.85078   0.00000   0.00000   0.00000   0.00001   1.85079
    A5        1.89474   0.00000  -0.00004   0.00000  -0.00005   1.89469
    A6        1.93084   0.00000   0.00000   0.00001   0.00000   1.93085
    A7        1.98106   0.00000   0.00011  -0.00001   0.00010   1.98116
    A8        1.91464   0.00000  -0.00002   0.00000  -0.00001   1.91462
    A9        1.85539   0.00000  -0.00005   0.00000  -0.00005   1.85534
   A10        1.91803   0.00000  -0.00002   0.00000  -0.00002   1.91802
   A11        1.88692   0.00000  -0.00005   0.00000  -0.00005   1.88687
   A12        1.90551   0.00000   0.00003   0.00000   0.00003   1.90554
   A13        1.96997   0.00000   0.00001   0.00000   0.00001   1.96998
   A14        1.90140   0.00000  -0.00003   0.00001  -0.00003   1.90137
   A15        1.95021   0.00000   0.00004  -0.00001   0.00003   1.95024
   A16        1.87029   0.00000   0.00000   0.00001   0.00000   1.87029
   A17        1.89920   0.00000   0.00000   0.00000   0.00000   1.89920
   A18        1.86835   0.00000  -0.00002   0.00000  -0.00002   1.86834
   A19        1.98029   0.00000   0.00001   0.00000   0.00001   1.98029
   A20        1.93124   0.00000  -0.00003   0.00000  -0.00003   1.93121
   A21        1.91056   0.00000   0.00002   0.00000   0.00002   1.91057
   A22        1.88373   0.00000  -0.00001   0.00000  -0.00001   1.88372
   A23        1.86838   0.00000   0.00003   0.00000   0.00003   1.86841
   A24        1.88643   0.00000  -0.00001   0.00000   0.00000   1.88642
   A25        2.11407   0.00000   0.00002   0.00000   0.00002   2.11410
   A26        2.09768   0.00000  -0.00001   0.00000  -0.00002   2.09766
   A27        2.07141   0.00000  -0.00001   0.00000  -0.00001   2.07140
   A28        2.02121   0.00000   0.00002   0.00000   0.00002   2.02123
   A29        1.92309   0.00000   0.00001   0.00001   0.00001   1.92311
   A30        1.92410   0.00000   0.00003   0.00000   0.00003   1.92412
   A31        1.91513   0.00000  -0.00002  -0.00001  -0.00003   1.91510
   A32        1.85019   0.00000   0.00002   0.00000   0.00002   1.85021
   A33        1.94289   0.00000  -0.00002   0.00000  -0.00002   1.94288
   A34        1.90757   0.00000  -0.00001   0.00000  -0.00001   1.90756
   A35        1.39370   0.00000  -0.00002   0.00000  -0.00002   1.39368
   A36        1.59795   0.00000   0.00001   0.00000   0.00001   1.59796
   A37        1.74103   0.00000  -0.00003  -0.00004  -0.00007   1.74096
   A38        1.75970   0.00000  -0.00002   0.00001  -0.00001   1.75969
   A39        1.89931   0.00000   0.00016   0.00002   0.00019   1.89949
   A40        1.39234   0.00000  -0.00002   0.00000  -0.00001   1.39232
   A41        1.67978   0.00000  -0.00001  -0.00004  -0.00005   1.67973
   A42        1.72994   0.00000   0.00010   0.00003   0.00012   1.73006
   A43        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A44        1.94104   0.00000   0.00000   0.00000   0.00000   1.94104
   A45        1.88250   0.00000   0.00000   0.00000   0.00000   1.88250
   A46        1.95354   0.00000   0.00000   0.00000   0.00000   1.95354
   A47        1.88556   0.00000   0.00000   0.00000   0.00000   1.88556
   A48        1.90737   0.00000   0.00000   0.00000   0.00000   1.90737
   A49        1.86669   0.00000   0.00000   0.00000   0.00000   1.86669
   A50        1.88730   0.00000   0.00000   0.00000   0.00000   1.88730
   A51        1.81152   0.00000  -0.00001   0.00000  -0.00001   1.81151
   A52        1.94972   0.00000   0.00001   0.00000   0.00001   1.94973
   A53        1.97024   0.00000   0.00001   0.00000   0.00001   1.97026
   A54        1.96816   0.00000  -0.00001   0.00000  -0.00001   1.96815
   A55        1.94335   0.00000   0.00001   0.00000   0.00001   1.94336
   A56        1.96803   0.00000  -0.00002   0.00000  -0.00002   1.96801
   A57        1.91496   0.00000   0.00001   0.00000   0.00001   1.91497
   A58        1.88622   0.00000   0.00000   0.00000   0.00000   1.88622
   A59        1.87864   0.00000   0.00000   0.00000   0.00000   1.87864
   A60        1.86903   0.00000   0.00000   0.00000   0.00000   1.86903
   A61        1.92870   0.00000   0.00000   0.00000   0.00000   1.92871
   A62        1.96715   0.00000  -0.00003   0.00000  -0.00002   1.96713
   A63        2.02509   0.00000   0.00000   0.00000   0.00000   2.02509
   A64        1.89754   0.00000   0.00002   0.00000   0.00002   1.89756
   A65        1.86902   0.00000   0.00000   0.00000   0.00001   1.86903
   A66        1.86879   0.00000   0.00000   0.00000   0.00000   1.86878
   A67        1.82534   0.00000   0.00000   0.00000   0.00000   1.82534
   A68        1.94433   0.00000   0.00001   0.00000   0.00001   1.94434
   A69        1.91674   0.00000  -0.00006   0.00002  -0.00004   1.91670
   A70        1.92115   0.00000   0.00005  -0.00002   0.00003   1.92118
   A71        1.91919   0.00000  -0.00001   0.00000  -0.00001   1.91918
   A72        1.90664   0.00000   0.00000  -0.00001  -0.00001   1.90664
   A73        1.85362   0.00000   0.00001   0.00000   0.00001   1.85363
   A74        2.01357   0.00000  -0.00001   0.00000  -0.00001   2.01356
   A75        2.13632   0.00000   0.00001   0.00000   0.00001   2.13633
   A76        2.13255   0.00000   0.00000   0.00000   0.00000   2.13256
   A77        1.97999   0.00000  -0.00003  -0.00001  -0.00005   1.97995
   A78        1.97839   0.00000   0.00000   0.00000  -0.00001   1.97839
   A79        3.15340   0.00000  -0.00005   0.00002  -0.00003   3.15337
   A80        2.99165   0.00000  -0.00002   0.00000  -0.00001   2.99164
   A81        2.83729   0.00000   0.00004   0.00007   0.00011   2.83740
   A82        3.61446   0.00000   0.00026   0.00005   0.00032   3.61478
    D1        0.82397   0.00000  -0.00046  -0.00008  -0.00054   0.82343
    D2        2.97702   0.00000  -0.00042  -0.00008  -0.00050   2.97652
    D3       -1.24801   0.00000  -0.00042  -0.00007  -0.00050  -1.24851
    D4        2.88164   0.00000  -0.00046  -0.00008  -0.00054   2.88110
    D5       -1.24850   0.00000  -0.00042  -0.00008  -0.00050  -1.24900
    D6        0.80966   0.00000  -0.00043  -0.00007  -0.00050   0.80916
    D7       -1.27563   0.00000  -0.00047  -0.00007  -0.00054  -1.27617
    D8        0.87742   0.00000  -0.00043  -0.00007  -0.00050   0.87692
    D9        2.93557   0.00000  -0.00044  -0.00007  -0.00050   2.93507
   D10        1.67944   0.00000   0.00021  -0.00001   0.00020   1.67964
   D11       -1.45419   0.00000   0.00017  -0.00001   0.00016  -1.45403
   D12       -0.42243   0.00000   0.00025  -0.00001   0.00024  -0.42219
   D13        2.72712   0.00000   0.00021  -0.00001   0.00020   2.72732
   D14       -2.49759   0.00000   0.00027  -0.00002   0.00026  -2.49733
   D15        0.65196   0.00000   0.00023  -0.00001   0.00022   0.65218
   D16        0.51938   0.00000  -0.00004   0.00000  -0.00005   0.51934
   D17        2.55553   0.00000  -0.00001   0.00000   0.00000   2.55552
   D18       -1.62585   0.00000  -0.00001   0.00000  -0.00001  -1.62586
   D19        2.64020   0.00000  -0.00002  -0.00001  -0.00002   2.64018
   D20       -1.60684   0.00000   0.00002   0.00000   0.00002  -1.60682
   D21        0.49497   0.00000   0.00001   0.00000   0.00001   0.49498
   D22       -1.59178   0.00000  -0.00007  -0.00001  -0.00007  -1.59185
   D23        0.44436   0.00000  -0.00003   0.00000  -0.00003   0.44433
   D24        2.54617   0.00000  -0.00004   0.00000  -0.00004   2.54613
   D25       -1.10491   0.00000   0.00020  -0.00003   0.00017  -1.10475
   D26        3.10304   0.00000   0.00021  -0.00004   0.00017   3.10322
   D27        1.04234   0.00000   0.00023  -0.00004   0.00019   1.04253
   D28        3.02709   0.00000   0.00015  -0.00003   0.00012   3.02721
   D29        0.95186   0.00000   0.00017  -0.00004   0.00013   0.95199
   D30       -1.10885   0.00000   0.00019  -0.00004   0.00015  -1.10870
   D31        0.94885   0.00000   0.00016  -0.00004   0.00013   0.94898
   D32       -1.12638   0.00000   0.00018  -0.00005   0.00014  -1.12624
   D33        3.09610   0.00000   0.00020  -0.00005   0.00015   3.09626
   D34        0.97991   0.00000  -0.00044  -0.00005  -0.00049   0.97942
   D35       -1.14036   0.00000  -0.00040  -0.00005  -0.00045  -1.14081
   D36        3.06558   0.00000  -0.00039  -0.00005  -0.00043   3.06515
   D37       -3.11360   0.00000  -0.00032  -0.00005  -0.00038  -3.11398
   D38        1.04932   0.00000  -0.00029  -0.00005  -0.00034   1.04897
   D39       -1.02793   0.00000  -0.00027  -0.00005  -0.00033  -1.02825
   D40       -1.04680   0.00000  -0.00039  -0.00005  -0.00044  -1.04724
   D41        3.11612   0.00000  -0.00035  -0.00005  -0.00040   3.11572
   D42        1.03887   0.00000  -0.00033  -0.00005  -0.00038   1.03849
   D43        0.11300   0.00000  -0.00040   0.00001  -0.00039   0.11261
   D44       -3.03644   0.00000  -0.00036   0.00001  -0.00035  -3.03679
   D45       -0.04780   0.00000   0.00017   0.00003   0.00020  -0.04760
   D46        3.10156   0.00000   0.00013   0.00003   0.00016   3.10172
   D47        0.15512   0.00000   0.00031  -0.00001   0.00030   0.15542
   D48        2.82384   0.00000   0.00004  -0.00006  -0.00002   2.82382
   D49       -1.72226   0.00000   0.00014  -0.00004   0.00010  -1.72216
   D50        3.10936   0.00000   0.00011  -0.00003   0.00007   3.10944
   D51        1.06207   0.00000   0.00015  -0.00007   0.00008   1.06215
   D52       -0.97214   0.00000   0.00015  -0.00009   0.00006  -0.97208
   D53       -0.37570   0.00000  -0.00015   0.00001  -0.00014  -0.37584
   D54        3.07019   0.00000  -0.00019  -0.00007  -0.00025   3.06994
   D55        1.31621   0.00000  -0.00021  -0.00004  -0.00025   1.31596
   D56       -2.50919   0.00000  -0.00013   0.00001  -0.00013  -2.50932
   D57        0.93671   0.00000  -0.00017  -0.00007  -0.00024   0.93647
   D58       -0.81728   0.00000  -0.00019  -0.00004  -0.00023  -0.81751
   D59        1.73611   0.00000  -0.00014   0.00000  -0.00014   1.73598
   D60       -1.10118   0.00000  -0.00017  -0.00007  -0.00025  -1.10143
   D61       -2.85516   0.00000  -0.00020  -0.00004  -0.00024  -2.85540
   D62        2.88135   0.00000  -0.00018  -0.00007  -0.00026   2.88110
   D63        0.57731   0.00000  -0.00029  -0.00009  -0.00039   0.57692
   D64       -1.40404   0.00000  -0.00021  -0.00008  -0.00029  -1.40434
   D65        3.02857   0.00000  -0.00020  -0.00005  -0.00025   3.02832
   D66        0.89795   0.00000  -0.00015  -0.00007  -0.00022   0.89773
   D67       -1.13686   0.00000  -0.00016  -0.00007  -0.00023  -1.13709
   D68        0.38873   0.00000   0.00006   0.00000   0.00006   0.38879
   D69       -1.74189   0.00000   0.00011  -0.00002   0.00009  -1.74179
   D70        2.50649   0.00000   0.00010  -0.00002   0.00008   2.50657
   D71       -1.32480   0.00000  -0.00004  -0.00003  -0.00007  -1.32487
   D72        2.82777   0.00000   0.00001  -0.00005  -0.00004   2.82773
   D73        0.79296   0.00000   0.00000  -0.00005  -0.00005   0.79291
   D74        3.10236   0.00000  -0.00010  -0.00009  -0.00019   3.10217
   D75       -0.29924   0.00000  -0.00005  -0.00001  -0.00006  -0.29930
   D76        1.35465   0.00000  -0.00008  -0.00006  -0.00013   1.35451
   D77       -1.07436   0.00000   0.00000  -0.00001  -0.00001  -1.07437
   D78       -3.13627   0.00000   0.00000  -0.00001  -0.00001  -3.13628
   D79        0.90711   0.00000  -0.00001   0.00000  -0.00001   0.90709
   D80        3.09002   0.00000   0.00000  -0.00001  -0.00001   3.09002
   D81        1.02812   0.00000   0.00000  -0.00001  -0.00001   1.02811
   D82       -1.21169   0.00000  -0.00001   0.00000  -0.00001  -1.21170
   D83        1.00204   0.00000   0.00000  -0.00001  -0.00001   1.00203
   D84       -1.05987   0.00000   0.00000  -0.00001  -0.00001  -1.05988
   D85        2.98351   0.00000  -0.00001   0.00000  -0.00001   2.98350
   D86       -3.08931   0.00000   0.00005   0.00000   0.00005  -3.08925
   D87        1.07019   0.00000   0.00006   0.00000   0.00006   1.07026
   D88       -1.01139   0.00000   0.00007   0.00000   0.00007  -1.01133
   D89       -1.03976   0.00000   0.00006   0.00000   0.00006  -1.03971
   D90        3.11974   0.00000   0.00007   0.00000   0.00006   3.11980
   D91        1.03815   0.00000   0.00007   0.00000   0.00007   1.03822
   D92        1.20115   0.00000   0.00008  -0.00001   0.00007   1.20123
   D93       -0.92253   0.00000   0.00009  -0.00001   0.00008  -0.92245
   D94       -3.00412   0.00000   0.00009  -0.00001   0.00009  -3.00404
   D95       -0.75837   0.00000  -0.00005   0.00001  -0.00003  -0.75841
   D96       -2.92217   0.00000  -0.00003   0.00000  -0.00003  -2.92220
   D97        1.31066   0.00000  -0.00005   0.00001  -0.00004   1.31062
   D98       -2.77315   0.00000  -0.00004   0.00001  -0.00003  -2.77319
   D99        1.34623   0.00000  -0.00003   0.00000  -0.00003   1.34621
   D100      -0.70412   0.00000  -0.00005   0.00001  -0.00004  -0.70416
   D101       1.27986   0.00000  -0.00006   0.00001  -0.00005   1.27981
   D102      -0.88394   0.00000  -0.00005   0.00001  -0.00004  -0.88398
   D103      -2.93429   0.00000  -0.00007   0.00001  -0.00006  -2.93435
   D104      -3.09031   0.00000  -0.00004   0.00001  -0.00003  -3.09034
   D105       0.01078   0.00000  -0.00004   0.00001  -0.00003   0.01075
   D106      -2.65725   0.00000  -0.00005  -0.00001  -0.00005  -2.65731
   D107      -0.52805   0.00000  -0.00013   0.00003  -0.00010  -0.52815
   D108       1.49975   0.00000  -0.00012   0.00002  -0.00010   1.49965
   D109      -0.40963   0.00000  -0.00006   0.00000  -0.00006  -0.40969
   D110       1.71957   0.00000  -0.00014   0.00003  -0.00011   1.71946
   D111      -2.53581   0.00000  -0.00013   0.00003  -0.00010  -2.53592
   D112       1.54017   0.00000  -0.00006   0.00000  -0.00006   1.54011
   D113      -2.61382   0.00000  -0.00013   0.00003  -0.00010  -2.61393
   D114      -0.58602   0.00000  -0.00013   0.00003  -0.00010  -0.58612
   D115      -0.78771   0.00000  -0.00003  -0.00001  -0.00004  -0.78774
   D116       2.39429   0.00000  -0.00003   0.00000  -0.00003   2.39426
   D117      -3.00150   0.00000   0.00000  -0.00002  -0.00001  -3.00151
   D118       0.18050   0.00000   0.00000  -0.00001  -0.00001   0.18049
   D119       1.30225   0.00000   0.00000  -0.00001  -0.00001   1.30223
   D120      -1.79895   0.00000   0.00000  -0.00001  -0.00001  -1.79895
   D121      -2.95569   0.00000   0.00004   0.00002   0.00006  -2.95564
   D122       0.14266   0.00000   0.00004   0.00001   0.00005   0.14271
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002608     0.001800     NO 
 RMS     Displacement     0.000499     0.001200     YES
 Predicted change in Energy=-7.796047D-09
 Optimization completed on the basis of negligible forces.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5489         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5141         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4732         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0864         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5245         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5266         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0873         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0845         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0842         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0877         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0855         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0866         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0845         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2147         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.2992         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0134         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0074         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0094         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0782         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0335         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.0665         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4136         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0879         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.086          -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0832         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5247         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0852         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5258         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.542          -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0863         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0867         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0846         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2983         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9613         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4762         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5116         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0867         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.0099         -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0083         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2144         -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9575         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             112.0222         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             110.3412         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             109.2065         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            106.042          -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            108.5604         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            110.629          -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.5062         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              109.7006         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             106.3063         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              109.8953         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             108.1127         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             109.1778         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.8711         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              108.942          -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.739          -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.1597         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.8163         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.0486         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              113.462          -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              110.652          -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.4669         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9299         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.0502         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             108.0843         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            121.1275         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            120.1881         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           118.6828         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           115.8068         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            110.1852         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.2425         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            109.729          -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.0079         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           111.3197         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           109.2958         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            79.8529         -DE/DX =    0.0                 !
 ! A36   A(12,16,30)            91.5561         -DE/DX =    0.0                 !
 ! A37   A(12,16,33)            99.7534         -DE/DX =    0.0                 !
 ! A38   A(13,16,28)           100.8234         -DE/DX =    0.0                 !
 ! A39   A(13,16,33)           108.8223         -DE/DX =    0.0                 !
 ! A40   A(28,16,30)            79.775          -DE/DX =    0.0                 !
 ! A41   A(28,16,33)            96.2445         -DE/DX =    0.0                 !
 ! A42   A(30,16,33)            99.118          -DE/DX =    0.0                 !
 ! A43   A(18,20,19)           108.3851         -DE/DX =    0.0                 !
 ! A44   A(18,20,21)           111.2136         -DE/DX =    0.0                 !
 ! A45   A(18,20,27)           107.8594         -DE/DX =    0.0                 !
 ! A46   A(19,20,21)           111.9294         -DE/DX =    0.0                 !
 ! A47   A(19,20,27)           108.0345         -DE/DX =    0.0                 !
 ! A48   A(21,20,27)           109.2842         -DE/DX =    0.0                 !
 ! A49   A(17,21,20)           106.9535         -DE/DX =    0.0                 !
 ! A50   A(17,21,23)           108.1343         -DE/DX =    0.0                 !
 ! A51   A(17,21,26)           103.7927         -DE/DX =    0.0                 !
 ! A52   A(20,21,23)           111.7105         -DE/DX =    0.0                 !
 ! A53   A(20,21,26)           112.8867         -DE/DX =    0.0                 !
 ! A54   A(23,21,26)           112.7673         -DE/DX =    0.0                 !
 ! A55   A(21,23,22)           111.3456         -DE/DX =    0.0                 !
 ! A56   A(21,23,24)           112.7599         -DE/DX =    0.0                 !
 ! A57   A(21,23,32)           109.7194         -DE/DX =    0.0                 !
 ! A58   A(22,23,24)           108.0724         -DE/DX =    0.0                 !
 ! A59   A(22,23,32)           107.6379         -DE/DX =    0.0                 !
 ! A60   A(24,23,32)           107.0874         -DE/DX =    0.0                 !
 ! A61   A(29,25,31)           110.5066         -DE/DX =    0.0                 !
 ! A62   A(21,26,28)           112.7093         -DE/DX =    0.0                 !
 ! A63   A(21,26,29)           116.0292         -DE/DX =    0.0                 !
 ! A64   A(21,26,38)           108.721          -DE/DX =    0.0                 !
 ! A65   A(28,26,29)           107.0872         -DE/DX =    0.0                 !
 ! A66   A(28,26,38)           107.0736         -DE/DX =    0.0                 !
 ! A67   A(29,26,38)           104.5844         -DE/DX =    0.0                 !
 ! A68   A(16,28,26)           111.4019         -DE/DX =    0.0                 !
 ! A69   A(16,28,39)           109.821          -DE/DX =    0.0                 !
 ! A70   A(16,28,40)           110.0735         -DE/DX =    0.0                 !
 ! A71   A(26,28,39)           109.9616         -DE/DX =    0.0                 !
 ! A72   A(26,28,40)           109.2426         -DE/DX =    0.0                 !
 ! A73   A(39,28,40)           106.2048         -DE/DX =    0.0                 !
 ! A74   A(25,29,26)           115.3692         -DE/DX =    0.0                 !
 ! A75   A(25,29,30)           122.4021         -DE/DX =    0.0                 !
 ! A76   A(26,29,30)           122.1863         -DE/DX =    0.0                 !
 ! A77   A(16,30,29)           113.4452         -DE/DX =    0.0                 !
 ! A78   A(11,36,37)           113.3536         -DE/DX =    0.0                 !
 ! A79   L(12,16,28,13,-1)     180.6764         -DE/DX =    0.0                 !
 ! A80   L(13,16,30,12,-1)     171.409          -DE/DX =    0.0                 !
 ! A81   L(12,16,28,13,-2)     162.5648         -DE/DX =    0.0                 !
 ! A82   L(13,16,30,12,-2)     207.0935         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            47.2099         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           170.5704         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          -71.5059         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           165.1058         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -71.5336         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           46.39           -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)           -73.0882         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)            50.2723         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          168.196          -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)           96.2251         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)          -83.3187         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)         -24.2035         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         156.2527         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)        -143.1014         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)          37.3548         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)           29.7586         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          146.4208         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          -93.1541         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         151.2725         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)         -92.0652         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          28.3599         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)         -91.2023         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)          25.4599         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         145.885          -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -63.3069         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)            177.7912         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             59.7215         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            173.4393         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             54.5374         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -63.5323         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            54.3651         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -64.5367         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)           177.3935         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             56.1446         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -65.3376         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           175.6451         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -178.3964         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             60.1213         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -58.896          -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -59.9775         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           178.5403         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           59.523          -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)           6.4743         -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)       -173.9752         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)          -2.7387         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)        177.7065         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          8.8877         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,30)        161.7943         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,33)        -98.6782         -DE/DX =    0.0                 !
 ! D50   D(11,12,28,26)        178.1534         -DE/DX =    0.0                 !
 ! D51   D(11,12,28,39)         60.852          -DE/DX =    0.0                 !
 ! D52   D(11,12,28,40)        -55.6993         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,12)         -21.526          -DE/DX =    0.0                 !
 ! D54   D(1,13,16,28)         175.9092         -DE/DX =    0.0                 !
 ! D55   D(1,13,16,33)          75.4133         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,12)       -143.7658         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,28)         53.6693         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)        -46.8265         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)         99.4719         -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -63.0929         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,33)       -163.5888         -DE/DX =    0.0                 !
 ! D62   D(1,13,30,29)         165.0894         -DE/DX =    0.0                 !
 ! D63   D(14,13,30,29)         33.0774         -DE/DX =    0.0                 !
 ! D64   D(15,13,30,29)        -80.4457         -DE/DX =    0.0                 !
 ! D65   D(13,16,28,26)        173.5242         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,39)         51.4489         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,40)        -65.1373         -DE/DX =    0.0                 !
 ! D68   D(30,16,28,26)         22.2727         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,39)        -99.8027         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,40)        143.6111         -DE/DX =    0.0                 !
 ! D71   D(33,16,28,26)        -75.9054         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,39)        162.0192         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,40)         45.433          -DE/DX =    0.0                 !
 ! D74   D(12,16,30,29)        177.7523         -DE/DX =    0.0                 !
 ! D75   D(28,16,30,29)        -17.145          -DE/DX =    0.0                 !
 ! D76   D(33,16,30,29)         77.6155         -DE/DX =    0.0                 !
 ! D77   D(18,20,21,17)        -61.5564         -DE/DX =    0.0                 !
 ! D78   D(18,20,21,23)       -179.6951         -DE/DX =    0.0                 !
 ! D79   D(18,20,21,26)         51.9734         -DE/DX =    0.0                 !
 ! D80   D(19,20,21,17)        177.0453         -DE/DX =    0.0                 !
 ! D81   D(19,20,21,23)         58.9067         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,26)        -69.4248         -DE/DX =    0.0                 !
 ! D83   D(27,20,21,17)         57.4127         -DE/DX =    0.0                 !
 ! D84   D(27,20,21,23)        -60.726          -DE/DX =    0.0                 !
 ! D85   D(27,20,21,26)        170.9425         -DE/DX =    0.0                 !
 ! D86   D(17,21,23,22)       -177.0042         -DE/DX =    0.0                 !
 ! D87   D(17,21,23,24)         61.3177         -DE/DX =    0.0                 !
 ! D88   D(17,21,23,32)        -57.9485         -DE/DX =    0.0                 !
 ! D89   D(20,21,23,22)        -59.574          -DE/DX =    0.0                 !
 ! D90   D(20,21,23,24)        178.7478         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,32)         59.4816         -DE/DX =    0.0                 !
 ! D92   D(26,21,23,22)         68.8209         -DE/DX =    0.0                 !
 ! D93   D(26,21,23,24)        -52.8573         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,32)       -172.1235         -DE/DX =    0.0                 !
 ! D95   D(17,21,26,28)        -43.4515         -DE/DX =    0.0                 !
 ! D96   D(17,21,26,29)       -167.4281         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,38)         75.0954         -DE/DX =    0.0                 !
 ! D98   D(20,21,26,28)       -158.89           -DE/DX =    0.0                 !
 ! D99   D(20,21,26,29)         77.1334         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,38)        -40.3431         -DE/DX =    0.0                 !
 ! D101  D(23,21,26,28)         73.3306         -DE/DX =    0.0                 !
 ! D102  D(23,21,26,29)        -50.646          -DE/DX =    0.0                 !
 ! D103  D(23,21,26,38)       -168.1225         -DE/DX =    0.0                 !
 ! D104  D(31,25,29,26)       -177.0618         -DE/DX =    0.0                 !
 ! D105  D(31,25,29,30)          0.6179         -DE/DX =    0.0                 !
 ! D106  D(21,26,28,16)       -152.2494         -DE/DX =    0.0                 !
 ! D107  D(21,26,28,39)        -30.2553         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,40)         85.9293         -DE/DX =    0.0                 !
 ! D109  D(29,26,28,16)        -23.4701         -DE/DX =    0.0                 !
 ! D110  D(29,26,28,39)         98.5239         -DE/DX =    0.0                 !
 ! D111  D(29,26,28,40)       -145.2915         -DE/DX =    0.0                 !
 ! D112  D(38,26,28,16)         88.245          -DE/DX =    0.0                 !
 ! D113  D(38,26,28,39)       -149.761          -DE/DX =    0.0                 !
 ! D114  D(38,26,28,40)        -33.5764         -DE/DX =    0.0                 !
 ! D115  D(21,26,29,25)        -45.1323         -DE/DX =    0.0                 !
 ! D116  D(21,26,29,30)        137.1825         -DE/DX =    0.0                 !
 ! D117  D(28,26,29,25)       -171.9732         -DE/DX =    0.0                 !
 ! D118  D(28,26,29,30)         10.3416         -DE/DX =    0.0                 !
 ! D119  D(38,26,29,25)         74.6132         -DE/DX =    0.0                 !
 ! D120  D(38,26,29,30)       -103.072          -DE/DX =    0.0                 !
 ! D121  D(25,29,30,16)       -169.3488         -DE/DX =    0.0                 !
 ! D122  D(26,29,30,16)          8.1739         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   31       0.535 Angstoms.
 Leave Link  103 at Tue Jul 20 22:53:58 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.816393   -0.298475   -0.743831
      2          6           0        3.627284    0.828534   -0.057205
      3          6           0        4.800887    0.315935    0.769791
      4          1           0        4.490051   -0.303325    1.604028
      5          1           0        5.337146    1.162980    1.182555
      6          1           0        5.508128   -0.243717    0.161843
      7          6           0        4.124985    1.817867   -1.107932
      8          1           0        3.329994    2.241365   -1.713649
      9          1           0        4.837004    1.341289   -1.776193
     10          1           0        4.625751    2.645110   -0.616944
     11          6           0        2.491735   -1.427276    0.211639
     12          8           0        1.422731   -1.475558    0.786426
     13          7           0        1.521032    0.218692   -1.218133
     14          1           0        1.601267    1.195279   -1.452156
     15          1           0        1.248398   -0.250093   -2.069520
     16         29           0        0.067037   -0.093417    0.233519
     17          1           0       -3.875480    1.515270   -1.354783
     18          1           0       -5.168211    1.836465    0.724855
     19          1           0       -5.560910    0.121848    0.753694
     20          6           0       -5.294540    0.950767    0.109209
     21          6           0       -4.037407    0.659484   -0.702957
     22          1           0       -4.422724   -1.459311   -0.980004
     23          6           0       -4.205216   -0.579038   -1.578128
     24          1           0       -3.326120   -0.789979   -2.181121
     25          8           0       -3.606397   -1.083812    1.601465
     26          6           0       -2.762266    0.610191    0.162642
     27          1           0       -6.124225    1.130874   -0.566770
     28          7           0       -1.531413    0.826579   -0.623044
     29          6           0       -2.557428   -0.650762    0.970763
     30          8           0       -1.475153   -1.194591    1.057839
     31          1           0       -3.387554   -1.858603    2.126662
     32          1           0       -5.033883   -0.433882   -2.262677
     33         17           0        0.377672    1.515758    2.005442
     34          1           0        2.937623    1.336048    0.612943
     35          1           0        3.393915   -0.701097   -1.571241
     36          8           0        3.364197   -2.363041    0.437852
     37          1           0        4.164120   -2.269398   -0.079985
     38          1           0       -2.812150    1.404380    0.902664
     39          1           0       -1.659021    0.484944   -1.564846
     40          1           0       -1.358522    1.816674   -0.703870
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548918   0.000000
     3  C    2.570363   1.524474   0.000000
     4  H    2.883330   2.187502   1.084460   0.000000
     5  H    3.492994   2.138338   1.084174   1.745067   0.000000
     6  H    2.840542   2.176070   1.087658   1.766332   1.746392
     7  C    2.514734   1.526603   2.497696   3.462290   2.672928
     8  H    2.766789   2.197335   3.469622   4.339143   3.685047
     9  H    2.799547   2.163622   2.744939   3.775053   3.006015
    10  H    3.457538   2.147136   2.716387   3.693832   2.437414
    11  C    1.514106   2.539769   2.946608   2.682402   3.968434
    12  O    2.381072   3.298576   3.823828   3.383941   4.737241
    13  N    1.473223   2.481121   3.836502   4.129427   4.606269
    14  H    2.051721   2.486993   3.993477   4.464431   4.571601
    15  H    2.053875   3.297264   4.582821   4.899602   5.412082
    16  Cu   2.925102   3.689156   4.781683   4.635236   5.500296
    17  H    6.960180   7.645050   9.012855   9.057812   9.562148
    18  H    8.394576   8.887535  10.084490   9.931449  10.536869
    19  H    8.520473   9.250939  10.363627  10.095824  10.956072
    20  C    8.250789   8.924213  10.136914   9.977247  10.687837
    21  C    6.920544   7.693702   8.966741   8.886322   9.575537
    22  H    7.335402   8.419526   9.554489   9.351528  10.334802
    23  C    7.076564   8.102007   9.350058   9.263358  10.085270
    24  H    6.327547   7.448519   8.716603   8.698087   9.496344
    25  O    6.882543   7.663837   8.563492   8.133981   9.230955
    26  C    5.724404   6.397058   7.593187   7.450383   8.182070
    27  H    9.055885   9.769493  11.036693  10.928502  11.594145
    28  N    4.492633   5.189637   6.503750   6.518785   7.109885
    29  C    5.651715   6.441715   7.424263   7.084398   8.103013
    30  O    4.739874   5.601001   6.461682   6.056099   7.209793
    31  H    7.011611   7.822911   8.580226   8.046658   9.281255
    32  H    7.997004   9.026274  10.318953  10.279775  11.044358
    33  Cl   4.098451   3.909829   4.746708   4.514627   5.039641
    34  H    2.127721   1.087337   2.130020   2.465730   2.472271
    35  H    1.086390   2.164841   2.914507   3.382612   3.851535
    36  O    2.441085   3.240439   3.057968   2.621058   4.108520
    37  H    2.478224   3.144184   2.794913   2.609133   3.840731
    38  H    6.106648   6.535996   7.691599   7.531952   8.157674
    39  H    4.617049   5.507817   6.870917   6.962342   7.546807
    40  H    4.680317   5.123754   6.508625   6.635253   6.986979
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788466   0.000000
     8  H    3.799654   1.085475   0.000000
     9  H    2.592033   1.086586   1.756453   0.000000
    10  H    3.119362   1.084511   1.744924   1.757394   0.000000
    11  C    3.240666   3.865195   4.227096   4.137235   4.671713
    12  O    4.312540   4.662341   4.868628   5.114577   5.404506
    13  N    4.244419   3.057790   2.758457   3.545042   3.986002
    14  H    4.465341   2.622072   2.037442   3.255198   3.456457
    15  H    4.808776   3.670949   3.266045   3.936576   4.679604
    16  Cu   5.443638   4.681821   4.459771   5.371211   5.385600
    17  H    9.666762   8.009991   7.250852   8.724405   8.607664
    18  H   10.891664   9.472220   8.850409  10.324958   9.918469
    19  H   11.090876  10.007932   9.467223  10.770514  10.583646
    20  C   10.868634   9.537335   8.909043  10.312877  10.090108
    21  C    9.627091   8.254120   7.602791   8.965035   8.888218
    22  H   10.069920   9.155304   8.621941   9.706690   9.942483
    23  C    9.873651   8.680927   8.046889   9.246006   9.450132
    24  H    9.155972   7.966905   7.328808   8.446470   8.802201
    25  O    9.265681   8.691079   8.376175   9.411733   9.305615
    26  C    8.314359   7.106833   6.580032   7.876705   7.702691
    27  H   11.735928  10.286454   9.588054  11.029756  10.856216
    28  N    7.163569   5.763038   5.179220   6.492412   6.420106
    29  C    8.116232   7.420899   7.087468   8.135825   8.061119
    30  O    7.104447   6.717665   6.525057   7.369243   7.400624
    31  H    9.252109   8.967568   8.756893   9.649608   9.592907
    32  H   10.818894   9.502036   8.798456  10.041032  10.271182
    33  Cl   5.728541   4.881263   4.803577   5.849516   5.118449
    34  H    3.050680   2.145552   2.527170   3.052155   2.464963
    35  H    2.771763   2.663513   2.946599   2.509153   3.691233
    36  O    3.027235   4.521973   5.082389   4.559957   5.271212
    37  H    2.442994   4.214729   4.869456   4.045609   4.965260
    38  H    8.514227   7.234453   6.728415   8.104925   7.692268
    39  H    7.408132   5.953166   5.291259   6.555633   6.712912
    40  H    7.221187   5.498374   4.814789   6.305585   6.041969
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214694   0.000000
    13  N    2.386572   2.626481   0.000000
    14  H    3.230936   3.489483   1.007436   0.000000
    15  H    2.852251   3.112649   1.009429   1.610825   0.000000
    16  Cu   2.767458   2.013436   2.078174   2.618415   2.593097
    17  H    7.187050   6.449873   5.551768   5.486951   5.466396
    18  H    8.342073   7.376571   7.151109   7.139771   7.303090
    19  H    8.218194   7.164078   7.351964   7.570654   7.380755
    20  C    8.141970   7.174079   6.982105   7.074588   6.999926
    21  C    6.915255   6.048948   5.599638   5.713406   5.534849
    22  H    7.016465   6.106544   6.180666   6.599866   5.900074
    23  C    6.983690   6.169979   5.792744   6.072834   5.485579
    24  H    6.322887   5.641626   5.043773   5.362069   4.607618
    25  O    6.263929   5.109783   5.994763   6.452800   6.143310
    26  C    5.635442   4.717378   4.517350   4.689383   4.669910
    27  H    9.021354   8.098220   7.726986   7.776328   7.649895
    28  N    4.686393   4.001675   3.168766   3.261449   3.313437
    29  C    5.164619   4.068898   4.709676   5.154914   4.887551
    30  O    4.062806   2.924096   4.019271   4.634211   4.253255
    31  H    6.198338   5.008173   6.292617   6.857293   6.456570
    32  H    7.983985   7.215953   6.669621   6.880140   6.287936
    33  Cl   4.043321   3.395014   3.658017   3.681694   4.525672
    34  H    2.827689   3.198456   2.570614   2.463797   3.544705
    35  H    2.126011   3.169219   2.116220   2.612281   2.248317
    36  O    1.299237   2.162966   3.578392   4.397919   3.902316
    37  H    1.895015   2.982627   3.804193   4.522726   4.066605
    38  H    6.052024   5.122672   4.967907   5.006710   5.297094
    39  H    4.903189   4.343874   3.209958   3.338675   3.041062
    40  H    5.117211   4.560168   3.333143   3.115511   3.596186
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.544669   0.000000
    18  H    5.601221   2.469658   0.000000
    19  H    5.656033   3.037758   1.759249   0.000000
    20  C    5.463725   2.115577   1.086020   1.083246   0.000000
    21  C    4.276717   1.087872   2.168559   2.175305   1.524744
    22  H    4.847294   3.047633   3.784763   2.607919   2.784767
    23  C    4.665837   2.131839   3.473578   2.786852   2.524686
    24  H    4.222464   2.509742   4.328533   3.799849   3.485755
    25  O    4.043053   3.945508   3.425744   2.447948   3.035815
    26  C    2.916341   2.088299   2.758333   2.901764   2.555633
    27  H    6.361688   2.413623   1.755025   1.754732   1.085247
    28  N    2.033503   2.550370   4.007867   4.316121   3.835720
    29  C    2.782441   3.440512   3.614271   3.108850   3.286177
    30  O    2.066503   4.350364   4.789244   4.303363   4.482208
    31  H    4.316720   4.872530   4.334666   3.245104   3.949592
    32  H    5.689139   2.442410   3.754713   3.112088   2.758811
    33  Cl   2.413638   5.420370   5.700840   6.227087   6.007405
    34  H    3.229179   7.093831   8.122037   8.585986   8.256555
    35  H    3.833347   7.602845   9.220698   9.288243   9.002323
    36  O    4.008018   8.406412   9.514211   9.269950   9.277018
    37  H    4.649652   8.976859  10.227330  10.049342   9.993573
    38  H    3.313739   2.497806   2.401945   3.036901   2.645298
    39  H    2.558885   2.453241   4.402699   4.553264   4.029449
    40  H    2.561125   2.617176   4.068830   4.759937   4.111342
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171294   0.000000
    23  C    1.525786   1.086251   0.000000
    24  H    2.189027   1.758757   1.086695   0.000000
    25  O    2.921509   2.733381   3.274629   3.804321   0.000000
    26  C    1.541972   2.888875   2.554732   2.787766   2.377481
    27  H    2.143727   3.126488   2.762108   3.758351   3.993186
    28  N    2.512829   3.703025   3.168149   2.874342   3.592158
    29  C    2.590062   2.817547   3.035983   3.247252   1.298328
    30  O    3.619827   3.593195   3.844538   3.752420   2.202273
    31  H    3.843152   3.298846   4.003914   4.438776   0.961262
    32  H    2.149684   1.752219   1.084605   1.746399   4.170339
    33  Cl   5.249910   6.388092   6.183284   6.046636   4.774282
    34  H    7.130243   8.032821   7.712878   7.180617   7.046779
    35  H    7.604580   7.875550   7.600114   6.748239   7.695252
    36  O    8.075942   7.966378   8.033857   7.354855   7.181895
    37  H    8.731064   8.671802   8.668767   7.918785   8.038272
    38  H    2.152706   3.786702   3.468272   3.819569   2.703748
    39  H    2.535752   3.429318   2.759591   2.187337   4.034699
    40  H    2.918135   4.494180   3.821967   3.584460   4.333628
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479357   0.000000
    28  N    1.476186   4.603226   0.000000
    29  C    1.511629   4.273205   2.403219   0.000000
    30  O    2.390665   5.446193   2.629384   1.214352   0.000000
    31  H    3.216101   4.866304   4.268061   1.866573   2.289230
    32  H    3.483176   2.552139   4.067488   4.078603   4.926365
    33  Cl   3.751689   7.002791   3.320920   3.791989   3.417149
    34  H    5.763538   9.140618   4.664708   5.854146   5.106335
    35  H    6.528736   9.744746   5.243255   6.471692   5.555485
    36  O    6.815380  10.161047   5.938533   6.187207   5.016868
    37  H    7.505046  10.846605   6.505312   6.993086   5.852456
    38  H    1.086672   3.633715   2.074108   2.071987   2.926823
    39  H    2.053547   4.620761   1.009946   2.919979   3.119795
    40  H    2.043756   4.816747   1.008321   3.214033   3.490693
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899646   0.000000
    33  Cl   5.057464   7.162602   0.000000
    34  H    7.246034   8.657179   2.919708   0.000000
    35  H    7.810418   8.460335   5.177338   3.021394   0.000000
    36  O    6.978014   9.030076   5.140209   3.727718   2.607564
    37  H    7.878186   9.629980   5.745746   3.870877   2.297090
    38  H    3.532184   4.281903   3.376905   5.757472   7.004889
    39  H    4.701837   3.566638   4.237647   5.157158   5.190269
    40  H    5.063254   4.582921   3.231917   4.519054   5.447674
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957497   0.000000
    38  H    7.249605   7.945475   0.000000
    39  H    6.111835   6.610611   2.874661   0.000000
    40  H    6.409182   6.898172   2.205441   1.614028   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.63D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.828974   -0.089209   -0.988699
      2          6           0       -3.631097   -0.854976    0.092665
      3          6           0       -4.804611   -0.061066    0.655330
      4          1           0       -4.494291    0.839195    1.174257
      5          1           0       -5.334649   -0.677258    1.372827
      6          1           0       -5.517129    0.209276   -0.120707
      7          6           0       -4.126973   -2.181494   -0.477398
      8          1           0       -3.331776   -2.807342   -0.870121
      9          1           0       -4.844017   -2.011342   -1.275876
     10          1           0       -4.621351   -2.748380    0.303880
     11          6           0       -2.507257    1.326976   -0.560403
     12          8           0       -1.436507    1.603029   -0.057641
     13          7           0       -1.532427   -0.747124   -1.226393
     14          1           0       -1.608019   -1.736805   -1.053927
     15          1           0       -1.265447   -0.653000   -2.195315
     16         29           0       -0.075062    0.120014   -0.025158
     17          1           0        3.870746   -1.971555   -0.867752
     18          1           0        5.172627   -1.437690    1.161855
     19          1           0        5.555813    0.149495    0.506900
     20          6           0        5.291807   -0.867922    0.245013
     21          6           0        4.030187   -0.926953   -0.609198
     22          1           0        4.402641    0.910115   -1.705089
     23          6           0        4.187948   -0.135902   -1.904331
     24          1           0        3.305550   -0.184414   -2.536729
     25          8           0        3.597597    1.585058    0.818347
     26          6           0        2.757869   -0.543515    0.173018
     27          1           0        6.120084   -1.298006   -0.308835
     28          7           0        1.525468   -1.058079   -0.455899
     29          6           0        2.548839    0.933647    0.416569
     30          8           0        1.463850    1.463423    0.286997
     31          1           0        3.376281    2.503702    0.994809
     32          1           0        5.014981   -0.537295   -2.479890
     33         17           0       -0.370387   -0.656601    2.240963
     34          1           0       -2.936229   -1.052868    0.905253
     35          1           0       -3.411675   -0.049511   -1.904738
     36          8           0       -3.384140    2.272519   -0.718648
     37          1           0       -4.185358    1.978386   -1.152625
     38          1           0        2.814828   -0.979329    1.166838
     39          1           0        1.647817   -1.117063   -1.456669
     40          1           0        1.357841   -1.999813   -0.136915
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6803658      0.1711953      0.1668435
 Leave Link  202 at Tue Jul 20 22:53:58 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38744-102.73301 -39.76236 -34.84712 -34.83384
 Alpha  occ. eigenvalues --  -34.80522 -19.77798 -19.77243 -19.73628 -19.73216
 Alpha  occ. eigenvalues --  -14.86129 -14.86126 -10.78491 -10.78006 -10.67384
 Alpha  occ. eigenvalues --  -10.66814 -10.61809 -10.61210 -10.58320 -10.58190
 Alpha  occ. eigenvalues --  -10.57948 -10.57321  -9.80946  -7.45885  -7.45732
 Alpha  occ. eigenvalues --   -7.45727  -4.79159  -3.25337  -3.22762  -3.17099
 Alpha  occ. eigenvalues --   -1.32324  -1.32119  -1.23199  -1.22326  -1.09094
 Alpha  occ. eigenvalues --   -1.08839  -0.94506  -0.94075  -0.86032  -0.85446
 Alpha  occ. eigenvalues --   -0.84785  -0.80717  -0.80326  -0.78099  -0.75865
 Alpha  occ. eigenvalues --   -0.71118  -0.70173  -0.67339  -0.66648  -0.65741
 Alpha  occ. eigenvalues --   -0.64500  -0.62582  -0.61906  -0.60156  -0.59730
 Alpha  occ. eigenvalues --   -0.59178  -0.58628  -0.58304  -0.56337  -0.55628
 Alpha  occ. eigenvalues --   -0.55509  -0.54641  -0.53444  -0.53233  -0.52683
 Alpha  occ. eigenvalues --   -0.51918  -0.51052  -0.50491  -0.48402  -0.48289
 Alpha  occ. eigenvalues --   -0.46763  -0.46468  -0.45679  -0.45498  -0.45050
 Alpha  occ. eigenvalues --   -0.43902  -0.43110  -0.42713  -0.42209  -0.41698
 Alpha  occ. eigenvalues --   -0.41413  -0.41019  -0.40185  -0.38516  -0.34285
 Alpha  occ. eigenvalues --   -0.33194  -0.33093
 Alpha virt. eigenvalues --   -0.00465  -0.00164   0.00669   0.01351   0.01572
 Alpha virt. eigenvalues --    0.02282   0.02481   0.03050   0.03344   0.04371
 Alpha virt. eigenvalues --    0.04587   0.04902   0.05152   0.05473   0.05507
 Alpha virt. eigenvalues --    0.06305   0.06665   0.06930   0.07132   0.07510
 Alpha virt. eigenvalues --    0.08286   0.08741   0.09068   0.09170   0.09722
 Alpha virt. eigenvalues --    0.10065   0.10248   0.10464   0.10773   0.11005
 Alpha virt. eigenvalues --    0.11603   0.11992   0.12192   0.12339   0.13061
 Alpha virt. eigenvalues --    0.13396   0.13499   0.13906   0.14081   0.14369
 Alpha virt. eigenvalues --    0.14974   0.15136   0.15339   0.15407   0.15538
 Alpha virt. eigenvalues --    0.15844   0.15958   0.16328   0.16486   0.16788
 Alpha virt. eigenvalues --    0.17100   0.17232   0.17379   0.17426   0.17896
 Alpha virt. eigenvalues --    0.18109   0.18473   0.18914   0.19153   0.19653
 Alpha virt. eigenvalues --    0.19959   0.20265   0.20463   0.20526   0.20729
 Alpha virt. eigenvalues --    0.21196   0.21562   0.21771   0.21957   0.22400
 Alpha virt. eigenvalues --    0.22535   0.22872   0.23569   0.23890   0.24431
 Alpha virt. eigenvalues --    0.24607   0.24863   0.25383   0.25740   0.25896
 Alpha virt. eigenvalues --    0.26170   0.26282   0.27081   0.27398   0.27690
 Alpha virt. eigenvalues --    0.28107   0.28484   0.28654   0.28948   0.29045
 Alpha virt. eigenvalues --    0.29504   0.30086   0.30538   0.30710   0.31359
 Alpha virt. eigenvalues --    0.31957   0.32071   0.32211   0.32790   0.33265
 Alpha virt. eigenvalues --    0.33999   0.34198   0.34737   0.34923   0.35295
 Alpha virt. eigenvalues --    0.35398   0.35941   0.36184   0.36334   0.36552
 Alpha virt. eigenvalues --    0.36949   0.37337   0.37474   0.38095   0.38924
 Alpha virt. eigenvalues --    0.39309   0.39822   0.40420   0.40680   0.41644
 Alpha virt. eigenvalues --    0.42082   0.42295   0.43157   0.43719   0.44038
 Alpha virt. eigenvalues --    0.45508   0.45934   0.46802   0.47278   0.47808
 Alpha virt. eigenvalues --    0.48335   0.49836   0.50166   0.50224   0.51303
 Alpha virt. eigenvalues --    0.51815   0.52129   0.52211   0.53228   0.53365
 Alpha virt. eigenvalues --    0.54613   0.54990   0.56098   0.56681   0.57575
 Alpha virt. eigenvalues --    0.58074   0.58538   0.59974   0.60216   0.60668
 Alpha virt. eigenvalues --    0.61385   0.61801   0.62347   0.62759   0.63558
 Alpha virt. eigenvalues --    0.63935   0.64409   0.64652   0.65255   0.67426
 Alpha virt. eigenvalues --    0.68441   0.69877   0.70304   0.70443   0.71580
 Alpha virt. eigenvalues --    0.72496   0.72946   0.73063   0.73344   0.73877
 Alpha virt. eigenvalues --    0.74450   0.74928   0.75715   0.75957   0.76309
 Alpha virt. eigenvalues --    0.76858   0.77539   0.78058   0.78195   0.79052
 Alpha virt. eigenvalues --    0.79301   0.79602   0.80021   0.81050   0.81431
 Alpha virt. eigenvalues --    0.81668   0.82756   0.84064   0.84398   0.85155
 Alpha virt. eigenvalues --    0.85497   0.86350   0.86782   0.87468   0.88822
 Alpha virt. eigenvalues --    0.89813   0.91662   0.92693   0.94837   0.96733
 Alpha virt. eigenvalues --    0.97695   0.98510   0.99269   1.01222   1.01811
 Alpha virt. eigenvalues --    1.03715   1.05178   1.06100   1.07041   1.07878
 Alpha virt. eigenvalues --    1.08103   1.08969   1.10717   1.12502   1.14308
 Alpha virt. eigenvalues --    1.14903   1.15628   1.17715   1.18199   1.19363
 Alpha virt. eigenvalues --    1.20005   1.20432   1.21541   1.22692   1.24001
 Alpha virt. eigenvalues --    1.24344   1.26395   1.27308   1.27881   1.29325
 Alpha virt. eigenvalues --    1.29952   1.31024   1.31595   1.32348   1.32985
 Alpha virt. eigenvalues --    1.34180   1.35257   1.37108   1.39069   1.42542
 Alpha virt. eigenvalues --    1.42693   1.44295   1.45105   1.45820   1.48839
 Alpha virt. eigenvalues --    1.49858   1.51406   1.52880   1.53580   1.54187
 Alpha virt. eigenvalues --    1.55434   1.55875   1.56480   1.56748   1.57095
 Alpha virt. eigenvalues --    1.58628   1.59084   1.60628   1.60870   1.62139
 Alpha virt. eigenvalues --    1.63935   1.64417   1.65511   1.66128   1.66811
 Alpha virt. eigenvalues --    1.67398   1.67751   1.68732   1.68839   1.70206
 Alpha virt. eigenvalues --    1.71974   1.72515   1.73205   1.73736   1.74156
 Alpha virt. eigenvalues --    1.75285   1.76115   1.77455   1.77827   1.78449
 Alpha virt. eigenvalues --    1.79250   1.80580   1.81275   1.82552   1.83135
 Alpha virt. eigenvalues --    1.84220   1.84539   1.85870   1.86413   1.87959
 Alpha virt. eigenvalues --    1.88754   1.89252   1.89709   1.90869   1.92241
 Alpha virt. eigenvalues --    1.92527   1.93756   1.93974   1.95761   1.96396
 Alpha virt. eigenvalues --    1.97555   1.99216   2.00912   2.01510   2.03009
 Alpha virt. eigenvalues --    2.04539   2.05561   2.05929   2.06951   2.07264
 Alpha virt. eigenvalues --    2.07874   2.10657   2.12275   2.14405   2.15418
 Alpha virt. eigenvalues --    2.16236   2.17526   2.18061   2.19102   2.20462
 Alpha virt. eigenvalues --    2.20807   2.23266   2.24044   2.24899   2.25167
 Alpha virt. eigenvalues --    2.27982   2.28472   2.28966   2.30414   2.30872
 Alpha virt. eigenvalues --    2.32563   2.34276   2.36992   2.37397   2.39716
 Alpha virt. eigenvalues --    2.41007   2.42577   2.44768   2.45750   2.48665
 Alpha virt. eigenvalues --    2.49075   2.49437   2.51348   2.52949   2.57674
 Alpha virt. eigenvalues --    2.58234   2.58993   2.59722   2.61965   2.62870
 Alpha virt. eigenvalues --    2.63688   2.63982   2.64563   2.64736   2.65554
 Alpha virt. eigenvalues --    2.65704   2.66003   2.67510   2.68932   2.69170
 Alpha virt. eigenvalues --    2.70764   2.71387   2.73015   2.73713   2.74619
 Alpha virt. eigenvalues --    2.75522   2.75819   2.76428   2.77471   2.78636
 Alpha virt. eigenvalues --    2.80331   2.80763   2.81681   2.83654   2.84761
 Alpha virt. eigenvalues --    2.85674   2.86827   2.88002   2.89615   2.90551
 Alpha virt. eigenvalues --    2.91098   2.92893   2.94146   2.96756   2.97218
 Alpha virt. eigenvalues --    2.97875   2.99200   3.00416   3.02009   3.03118
 Alpha virt. eigenvalues --    3.04130   3.06712   3.07375   3.07991   3.10835
 Alpha virt. eigenvalues --    3.11862   3.12179   3.14347   3.15593   3.16803
 Alpha virt. eigenvalues --    3.17509   3.18481   3.19598   3.23681   3.25763
 Alpha virt. eigenvalues --    3.26607   3.29153   3.30004   3.31257   3.32883
 Alpha virt. eigenvalues --    3.34248   3.36106   3.38754   3.40934   3.43062
 Alpha virt. eigenvalues --    3.46489   3.47189   3.49804   3.59754   3.60021
 Alpha virt. eigenvalues --    3.65469   3.72464   3.73149   3.75477   3.79275
 Alpha virt. eigenvalues --    3.84093   3.93788   3.94512   3.94880   3.95017
 Alpha virt. eigenvalues --    3.97300   3.98533   3.98996   3.99539   4.00313
 Alpha virt. eigenvalues --    4.01885   4.02957   4.03172   4.04985   4.05545
 Alpha virt. eigenvalues --    4.07743   4.08454   4.11382   4.13139   4.14683
 Alpha virt. eigenvalues --    4.22112   4.24436   4.24710   4.29174   4.31277
 Alpha virt. eigenvalues --    4.39564   4.41476   4.45013   4.47109   4.48524
 Alpha virt. eigenvalues --    4.53385   4.88528   4.89615   4.97800   4.99076
 Alpha virt. eigenvalues --    5.17887   5.20325   5.26326   5.27891   5.45397
 Alpha virt. eigenvalues --    5.46477   5.58409   5.61277   5.83176   5.85243
 Alpha virt. eigenvalues --    6.11959   6.14162   7.61659   7.64765   7.67417
 Alpha virt. eigenvalues --    7.76206   7.78430  10.08496  10.14791  10.17716
 Alpha virt. eigenvalues --   10.31225  24.20480  24.21259  24.24293  24.25851
 Alpha virt. eigenvalues --   24.27738  24.28048  24.41162  24.41427  24.42204
 Alpha virt. eigenvalues --   24.43032  26.33424  26.59320  26.80595  32.95199
 Alpha virt. eigenvalues --   36.09644  36.11121  43.72792  43.75547  43.86014
 Alpha virt. eigenvalues --   50.48760  50.49699  50.61532  50.62166 185.49035
 Alpha virt. eigenvalues --  217.13680 982.28136
  Beta  occ. eigenvalues -- -325.38741-102.73298 -39.73213 -34.80639 -34.80283
  Beta  occ. eigenvalues --  -34.79669 -19.77795 -19.77239 -19.73452 -19.73085
  Beta  occ. eigenvalues --  -14.85939 -14.85898 -10.78496 -10.78008 -10.67386
  Beta  occ. eigenvalues --  -10.66819 -10.61809 -10.61206 -10.58320 -10.58190
  Beta  occ. eigenvalues --  -10.57949 -10.57319  -9.80943  -7.45875  -7.45730
  Beta  occ. eigenvalues --   -7.45727  -4.72424  -3.14832  -3.14002  -3.13548
  Beta  occ. eigenvalues --   -1.32215  -1.32035  -1.22956  -1.22140  -1.08790
  Beta  occ. eigenvalues --   -1.08481  -0.94453  -0.93991  -0.85991  -0.85398
  Beta  occ. eigenvalues --   -0.84753  -0.80711  -0.80323  -0.77826  -0.75729
  Beta  occ. eigenvalues --   -0.71087  -0.70083  -0.66398  -0.65642  -0.65394
  Beta  occ. eigenvalues --   -0.62709  -0.62336  -0.60620  -0.59548  -0.59011
  Beta  occ. eigenvalues --   -0.58642  -0.57791  -0.55247  -0.54377  -0.53633
  Beta  occ. eigenvalues --   -0.53345  -0.52743  -0.52234  -0.51507  -0.51128
  Beta  occ. eigenvalues --   -0.50703  -0.50066  -0.48516  -0.48063  -0.46774
  Beta  occ. eigenvalues --   -0.46494  -0.45530  -0.45324  -0.44912  -0.44409
  Beta  occ. eigenvalues --   -0.43492  -0.42614  -0.42472  -0.41701  -0.41420
  Beta  occ. eigenvalues --   -0.41250  -0.40553  -0.39946  -0.33986  -0.33144
  Beta  occ. eigenvalues --   -0.33046
  Beta virt. eigenvalues --   -0.04046  -0.00417  -0.00138   0.00717   0.01362
  Beta virt. eigenvalues --    0.01584   0.02293   0.02506   0.03079   0.03354
  Beta virt. eigenvalues --    0.04392   0.04602   0.04916   0.05158   0.05477
  Beta virt. eigenvalues --    0.05517   0.06348   0.06671   0.06944   0.07138
  Beta virt. eigenvalues --    0.07516   0.08297   0.08748   0.09090   0.09177
  Beta virt. eigenvalues --    0.09753   0.10074   0.10287   0.10484   0.10786
  Beta virt. eigenvalues --    0.11048   0.11619   0.12015   0.12204   0.12345
  Beta virt. eigenvalues --    0.13074   0.13418   0.13512   0.13931   0.14089
  Beta virt. eigenvalues --    0.14389   0.15006   0.15151   0.15358   0.15419
  Beta virt. eigenvalues --    0.15568   0.15896   0.15976   0.16353   0.16520
  Beta virt. eigenvalues --    0.16799   0.17119   0.17246   0.17395   0.17445
  Beta virt. eigenvalues --    0.17928   0.18169   0.18497   0.18951   0.19184
  Beta virt. eigenvalues --    0.19664   0.20041   0.20286   0.20471   0.20548
  Beta virt. eigenvalues --    0.20746   0.21221   0.21583   0.21812   0.21981
  Beta virt. eigenvalues --    0.22439   0.22564   0.22929   0.23618   0.23916
  Beta virt. eigenvalues --    0.24455   0.24623   0.24896   0.25425   0.25759
  Beta virt. eigenvalues --    0.25919   0.26182   0.26296   0.27126   0.27415
  Beta virt. eigenvalues --    0.27732   0.28134   0.28510   0.28692   0.29008
  Beta virt. eigenvalues --    0.29089   0.29540   0.30130   0.30565   0.30735
  Beta virt. eigenvalues --    0.31386   0.31992   0.32090   0.32227   0.32820
  Beta virt. eigenvalues --    0.33332   0.34053   0.34256   0.34785   0.34951
  Beta virt. eigenvalues --    0.35317   0.35448   0.36000   0.36203   0.36351
  Beta virt. eigenvalues --    0.36588   0.36975   0.37363   0.37508   0.38124
  Beta virt. eigenvalues --    0.38946   0.39339   0.39837   0.40480   0.40731
  Beta virt. eigenvalues --    0.41663   0.42113   0.42374   0.43214   0.43768
  Beta virt. eigenvalues --    0.44063   0.45575   0.45998   0.46843   0.47323
  Beta virt. eigenvalues --    0.47880   0.48412   0.49891   0.50216   0.50260
  Beta virt. eigenvalues --    0.51418   0.51875   0.52192   0.52262   0.53278
  Beta virt. eigenvalues --    0.53398   0.54665   0.55060   0.56229   0.56719
  Beta virt. eigenvalues --    0.57597   0.58118   0.58575   0.60014   0.60275
  Beta virt. eigenvalues --    0.60715   0.61425   0.61830   0.62410   0.62821
  Beta virt. eigenvalues --    0.63633   0.63982   0.64446   0.64692   0.65287
  Beta virt. eigenvalues --    0.67504   0.68511   0.69899   0.70329   0.70472
  Beta virt. eigenvalues --    0.71612   0.72611   0.72967   0.73103   0.73369
  Beta virt. eigenvalues --    0.73890   0.74474   0.74958   0.75798   0.75994
  Beta virt. eigenvalues --    0.76334   0.76904   0.77569   0.78081   0.78301
  Beta virt. eigenvalues --    0.79140   0.79349   0.79623   0.80213   0.81085
  Beta virt. eigenvalues --    0.81455   0.81681   0.82816   0.84135   0.84453
  Beta virt. eigenvalues --    0.85257   0.85512   0.86380   0.86943   0.87484
  Beta virt. eigenvalues --    0.88869   0.89835   0.91717   0.92814   0.94907
  Beta virt. eigenvalues --    0.96784   0.97760   0.98561   0.99326   1.01324
  Beta virt. eigenvalues --    1.02061   1.03821   1.05255   1.06193   1.07082
  Beta virt. eigenvalues --    1.07931   1.08300   1.09104   1.10736   1.12524
  Beta virt. eigenvalues --    1.14685   1.14934   1.15699   1.17765   1.18263
  Beta virt. eigenvalues --    1.19394   1.20018   1.20657   1.21570   1.22750
  Beta virt. eigenvalues --    1.24055   1.24422   1.26454   1.27371   1.27933
  Beta virt. eigenvalues --    1.29403   1.30059   1.31112   1.31654   1.32398
  Beta virt. eigenvalues --    1.33034   1.34225   1.35299   1.37149   1.39214
  Beta virt. eigenvalues --    1.42619   1.42799   1.44337   1.45378   1.45905
  Beta virt. eigenvalues --    1.48902   1.49882   1.51500   1.52901   1.53654
  Beta virt. eigenvalues --    1.54223   1.55450   1.55903   1.56553   1.56786
  Beta virt. eigenvalues --    1.57244   1.58803   1.59114   1.60674   1.61209
  Beta virt. eigenvalues --    1.62255   1.64026   1.64542   1.65620   1.66167
  Beta virt. eigenvalues --    1.66883   1.67428   1.67888   1.68788   1.69146
  Beta virt. eigenvalues --    1.70260   1.72017   1.72611   1.73235   1.73772
  Beta virt. eigenvalues --    1.74396   1.75333   1.76134   1.77572   1.77982
  Beta virt. eigenvalues --    1.78500   1.79281   1.80612   1.81324   1.82774
  Beta virt. eigenvalues --    1.83377   1.84301   1.84636   1.85898   1.86438
  Beta virt. eigenvalues --    1.88092   1.88899   1.89294   1.89759   1.90973
  Beta virt. eigenvalues --    1.92323   1.92598   1.93907   1.94231   1.95938
  Beta virt. eigenvalues --    1.96574   1.97660   1.99489   2.00994   2.01594
  Beta virt. eigenvalues --    2.03165   2.04774   2.05659   2.06220   2.07053
  Beta virt. eigenvalues --    2.07356   2.08128   2.10727   2.12403   2.14526
  Beta virt. eigenvalues --    2.15525   2.16308   2.17680   2.18121   2.19331
  Beta virt. eigenvalues --    2.20524   2.20952   2.23364   2.24241   2.25060
  Beta virt. eigenvalues --    2.25351   2.28308   2.28536   2.29074   2.30483
  Beta virt. eigenvalues --    2.32143   2.33847   2.34646   2.37402   2.37703
  Beta virt. eigenvalues --    2.39893   2.41469   2.42838   2.44862   2.45903
  Beta virt. eigenvalues --    2.48781   2.49275   2.50228   2.51652   2.53098
  Beta virt. eigenvalues --    2.57729   2.58272   2.59079   2.59773   2.61996
  Beta virt. eigenvalues --    2.62917   2.63788   2.64000   2.64643   2.64783
  Beta virt. eigenvalues --    2.65640   2.65736   2.66025   2.67564   2.68994
  Beta virt. eigenvalues --    2.69272   2.70980   2.71632   2.73079   2.73771
  Beta virt. eigenvalues --    2.74682   2.75563   2.75878   2.76498   2.77537
  Beta virt. eigenvalues --    2.78690   2.80386   2.80796   2.81729   2.83680
  Beta virt. eigenvalues --    2.84773   2.85718   2.86897   2.88053   2.89648
  Beta virt. eigenvalues --    2.90595   2.91143   2.92992   2.94185   2.96848
  Beta virt. eigenvalues --    2.97303   2.97944   2.99319   3.00613   3.02103
  Beta virt. eigenvalues --    3.03379   3.04418   3.06761   3.07475   3.08118
  Beta virt. eigenvalues --    3.10903   3.11912   3.12202   3.14386   3.15643
  Beta virt. eigenvalues --    3.16820   3.17667   3.18665   3.19754   3.23920
  Beta virt. eigenvalues --    3.25848   3.26674   3.29261   3.30101   3.31271
  Beta virt. eigenvalues --    3.32923   3.34285   3.36200   3.38850   3.40999
  Beta virt. eigenvalues --    3.43169   3.46603   3.47292   3.49917   3.59786
  Beta virt. eigenvalues --    3.60064   3.65611   3.72568   3.73258   3.75609
  Beta virt. eigenvalues --    3.79485   3.84159   3.93793   3.94537   3.94894
  Beta virt. eigenvalues --    3.95020   3.97306   3.98547   3.99041   3.99833
  Beta virt. eigenvalues --    4.00452   4.02641   4.03443   4.04497   4.05672
  Beta virt. eigenvalues --    4.06876   4.08582   4.12083   4.14632   4.14974
  Beta virt. eigenvalues --    4.17596   4.22849   4.24603   4.25867   4.29425
  Beta virt. eigenvalues --    4.32956   4.39966   4.41600   4.45130   4.47141
  Beta virt. eigenvalues --    4.48740   4.53613   4.88664   4.89727   4.97915
  Beta virt. eigenvalues --    4.99184   5.17888   5.20322   5.26453   5.28002
  Beta virt. eigenvalues --    5.45714   5.46764   5.58432   5.61308   5.83274
  Beta virt. eigenvalues --    5.85289   6.12065   6.14273   7.63547   7.66430
  Beta virt. eigenvalues --    7.69618   7.78157   7.89448  10.08727  10.18699
  Beta virt. eigenvalues --   10.18928  10.35143  24.20478  24.21256  24.24290
  Beta virt. eigenvalues --   24.25849  24.27737  24.28050  24.41162  24.41427
  Beta virt. eigenvalues --   24.42205  24.43032  26.33424  26.59321  26.80602
  Beta virt. eigenvalues --   32.98142  36.09815  36.11303  43.75965  43.76492
  Beta virt. eigenvalues --   43.89010  50.48790  50.49720  50.61622  50.62280
  Beta virt. eigenvalues --  185.50072 217.13682 982.28329
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   20.049689  -6.865574   0.026825  -0.155785  -0.064783   0.111925
     2  C   -6.865574  10.708135  -0.693911   0.048775  -0.096091   0.066235
     3  C    0.026825  -0.693911   6.553124   0.375801   0.496297   0.268273
     4  H   -0.155785   0.048775   0.375801   0.573239  -0.012390  -0.053385
     5  H   -0.064783  -0.096091   0.496297  -0.012390   0.542235  -0.057170
     6  H    0.111925   0.066235   0.268273  -0.053385  -0.057170   0.547163
     7  C    0.112821  -0.647897  -0.219969   0.030382  -0.002567  -0.037758
     8  H   -0.038130  -0.098981   0.013145  -0.005154  -0.000801  -0.000563
     9  H   -0.061304   0.107459  -0.008722  -0.000656   0.006426   0.001890
    10  H   -0.010571  -0.063714   0.023053   0.002960  -0.003877   0.003021
    11  C   -4.752244   2.012861   0.042145  -0.010905   0.025167  -0.028776
    12  O   -0.173846  -0.005386   0.009415   0.005782  -0.000782  -0.002949
    13  N   -2.568581   0.806208   0.137189   0.010436   0.020125  -0.033663
    14  H   -0.289960   0.186664   0.011052   0.004019   0.002080  -0.001662
    15  H   -0.001948  -0.028483   0.012474  -0.000577  -0.000101  -0.001150
    16  Cu  -0.185479  -0.011445  -0.117837   0.021717  -0.019190   0.022503
    17  H   -0.005909   0.001415   0.000134   0.000003   0.000011  -0.000008
    18  H   -0.000270   0.000011  -0.000006   0.000000   0.000000  -0.000001
    19  H    0.000628  -0.000126   0.000007   0.000003   0.000000   0.000000
    20  C   -0.000693   0.000395   0.000060   0.000026  -0.000009   0.000003
    21  C    0.037627  -0.009626  -0.000924   0.000006  -0.000073   0.000073
    22  H   -0.002702   0.000522   0.000071   0.000001   0.000003  -0.000002
    23  C   -0.008861   0.000833  -0.000179  -0.000036   0.000018  -0.000028
    24  H    0.007482  -0.000578  -0.000017   0.000014  -0.000005   0.000007
    25  O   -0.003887   0.000557  -0.000069  -0.000005   0.000002  -0.000004
    26  C   -0.142889   0.056312   0.017886  -0.002149  -0.000318   0.000590
    27  H   -0.000107   0.000036   0.000004  -0.000001   0.000000   0.000000
    28  N    0.122260  -0.033927  -0.000017   0.000668  -0.000862   0.000947
    29  C   -0.106029   0.020191  -0.004138   0.001734  -0.000209   0.000407
    30  O   -0.018483   0.001801   0.000525   0.000257  -0.000101   0.000131
    31  H   -0.003593   0.000813  -0.000136   0.000008   0.000004  -0.000002
    32  H    0.000547  -0.000154  -0.000020   0.000002   0.000000  -0.000001
    33  Cl  -0.137271   0.078670   0.037944  -0.001877   0.002512  -0.002149
    34  H    0.187254   0.476984  -0.194526  -0.017327  -0.018348   0.009054
    35  H    1.106468  -0.176512  -0.087786  -0.012641  -0.008123   0.028037
    36  O    0.007059  -0.072836   0.028566   0.009547   0.005404  -0.008328
    37  H   -0.021479  -0.032666   0.079863  -0.002368   0.007935  -0.021026
    38  H   -0.001614   0.004695   0.000846  -0.000112   0.000078   0.000035
    39  H    0.017593  -0.001351  -0.000360  -0.000121   0.000039   0.000062
    40  H    0.044946  -0.016630  -0.000480  -0.000064  -0.000056  -0.000079
               7          8          9         10         11         12
     1  C    0.112821  -0.038130  -0.061304  -0.010571  -4.752244  -0.173846
     2  C   -0.647897  -0.098981   0.107459  -0.063714   2.012861  -0.005386
     3  C   -0.219969   0.013145  -0.008722   0.023053   0.042145   0.009415
     4  H    0.030382  -0.005154  -0.000656   0.002960  -0.010905   0.005782
     5  H   -0.002567  -0.000801   0.006426  -0.003877   0.025167  -0.000782
     6  H   -0.037758  -0.000563   0.001890   0.003021  -0.028776  -0.002949
     7  C    6.340099   0.448211   0.345624   0.412426  -0.172805   0.014403
     8  H    0.448211   0.610738  -0.052627  -0.024161  -0.004131   0.000094
     9  H    0.345624  -0.052627   0.529603  -0.031205  -0.002241   0.000600
    10  H    0.412426  -0.024161  -0.031205   0.525567   0.002589   0.000189
    11  C   -0.172805  -0.004131  -0.002241   0.002589   8.134224   0.367788
    12  O    0.014403   0.000094   0.000600   0.000189   0.367788   7.815484
    13  N    0.075007   0.021378   0.010165   0.013165   0.849193   0.044714
    14  H   -0.043274  -0.008848  -0.002460   0.002572   0.042475  -0.000130
    15  H    0.018929   0.003121   0.001041   0.000997  -0.018226  -0.008449
    16  Cu   0.047430   0.019449  -0.021065   0.002320  -0.488580   0.319415
    17  H   -0.000112  -0.000126  -0.000003   0.000014   0.004297   0.000221
    18  H   -0.000013   0.000016   0.000001  -0.000009   0.000465   0.000016
    19  H    0.000015  -0.000007   0.000000   0.000002  -0.000527   0.000001
    20  C    0.000008  -0.000137   0.000000   0.000016  -0.003751  -0.001023
    21  C    0.001701   0.002160  -0.000128  -0.000064  -0.039480  -0.000452
    22  H   -0.000064   0.000001   0.000002   0.000001   0.003141   0.000091
    23  C    0.000153   0.000160   0.000018  -0.000034   0.012695   0.002522
    24  H   -0.000316  -0.000377   0.000010   0.000021  -0.005135  -0.000429
    25  O    0.000025   0.000013   0.000001  -0.000002   0.002625   0.000445
    26  C   -0.035225  -0.005897   0.000093   0.000194   0.220863  -0.000418
    27  H   -0.000012   0.000006  -0.000001   0.000000  -0.000019  -0.000027
    28  N    0.001327   0.000193  -0.000598   0.000927  -0.215922  -0.014326
    29  C    0.007144  -0.001698  -0.000405   0.000768  -0.197389  -0.050974
    30  O   -0.000033  -0.000011  -0.000062   0.000093  -0.025307   0.000337
    31  H    0.000003  -0.000017   0.000003  -0.000001  -0.000321  -0.000131
    32  H    0.000063   0.000051   0.000000  -0.000003  -0.000243   0.000106
    33  Cl  -0.034918  -0.007369   0.002383  -0.000328   0.168854  -0.038910
    34  H   -0.102708  -0.001939   0.004376  -0.030151   0.011401  -0.002963
    35  H   -0.088169  -0.006266   0.000101  -0.002291  -0.298312  -0.016937
    36  O    0.000899  -0.001519   0.001198   0.000007   0.372874  -0.087734
    37  H    0.025477   0.000417   0.003625  -0.000099  -0.003522   0.005142
    38  H   -0.001338  -0.000342   0.000011   0.000233  -0.001322   0.000676
    39  H   -0.000552   0.001718  -0.000126  -0.000179  -0.001434  -0.000390
    40  H    0.002882   0.000426   0.000304  -0.000301  -0.007450   0.001622
              13         14         15         16         17         18
     1  C   -2.568581  -0.289960  -0.001948  -0.185479  -0.005909  -0.000270
     2  C    0.806208   0.186664  -0.028483  -0.011445   0.001415   0.000011
     3  C    0.137189   0.011052   0.012474  -0.117837   0.000134  -0.000006
     4  H    0.010436   0.004019  -0.000577   0.021717   0.000003   0.000000
     5  H    0.020125   0.002080  -0.000101  -0.019190   0.000011   0.000000
     6  H   -0.033663  -0.001662  -0.001150   0.022503  -0.000008  -0.000001
     7  C    0.075007  -0.043274   0.018929   0.047430  -0.000112  -0.000013
     8  H    0.021378  -0.008848   0.003121   0.019449  -0.000126   0.000016
     9  H    0.010165  -0.002460   0.001041  -0.021065  -0.000003   0.000001
    10  H    0.013165   0.002572   0.000997   0.002320   0.000014  -0.000009
    11  C    0.849193   0.042475  -0.018226  -0.488580   0.004297   0.000465
    12  O    0.044714  -0.000130  -0.008449   0.319415   0.000221   0.000016
    13  N    7.689237   0.296452   0.367920  -0.227973   0.002174   0.000533
    14  H    0.296452   0.489634  -0.039115   0.099679   0.001661  -0.000195
    15  H    0.367920  -0.039115   0.353926  -0.042263  -0.000337   0.000099
    16  Cu  -0.227973   0.099679  -0.042263  31.908619   0.042034   0.009077
    17  H    0.002174   0.001661  -0.000337   0.042034   0.538006  -0.011646
    18  H    0.000533  -0.000195   0.000099   0.009077  -0.011646   0.565213
    19  H   -0.000490   0.000029   0.000022  -0.014153   0.010296  -0.050132
    20  C   -0.003455   0.001170   0.001313  -0.176127  -0.071030   0.387053
    21  C   -0.014645  -0.019376  -0.002008   0.226856   0.522871  -0.019421
    22  H    0.001698   0.000082   0.000406   0.019659   0.008883  -0.001356
    23  C    0.013563  -0.001685  -0.001403   0.135226  -0.042046  -0.000311
    24  H   -0.004669   0.002845  -0.001216  -0.042204  -0.012083  -0.004787
    25  O    0.002219  -0.000054   0.000256   0.006032   0.000522   0.003301
    26  C    0.070954   0.052818   0.015571  -0.079762  -0.047277   0.013245
    27  H   -0.000073  -0.000018  -0.000024  -0.002480  -0.011470  -0.014088
    28  N   -0.226042   0.001631   0.003824  -0.383788  -0.064104  -0.009321
    29  C   -0.166633   0.026967  -0.003237  -1.236063  -0.062029   0.000119
    30  O   -0.012731   0.001262   0.001438   0.229526  -0.000823   0.000351
    31  H    0.000323   0.000273  -0.000061  -0.003290  -0.001699   0.000698
    32  H    0.000803  -0.000626   0.000124   0.009269  -0.002575   0.001147
    33  Cl   0.028517   0.018845   0.013303  -0.965048  -0.003242  -0.002186
    34  H   -0.020005  -0.025103  -0.005264  -0.099291  -0.000664   0.000426
    35  H   -0.265280   0.000206  -0.011761   0.040208  -0.000265  -0.000025
    36  O   -0.017763   0.000043   0.001129  -0.014801   0.000001  -0.000002
    37  H    0.039786  -0.002460   0.005581  -0.078657   0.000030   0.000003
    38  H   -0.001988   0.003302  -0.001549  -0.045160   0.000826  -0.023288
    39  H    0.001745  -0.009828  -0.000788   0.013484  -0.007967   0.001511
    40  H    0.007958  -0.012215   0.004573   0.021800  -0.000768   0.000425
              19         20         21         22         23         24
     1  C    0.000628  -0.000693   0.037627  -0.002702  -0.008861   0.007482
     2  C   -0.000126   0.000395  -0.009626   0.000522   0.000833  -0.000578
     3  C    0.000007   0.000060  -0.000924   0.000071  -0.000179  -0.000017
     4  H    0.000003   0.000026   0.000006   0.000001  -0.000036   0.000014
     5  H    0.000000  -0.000009  -0.000073   0.000003   0.000018  -0.000005
     6  H    0.000000   0.000003   0.000073  -0.000002  -0.000028   0.000007
     7  C    0.000015   0.000008   0.001701  -0.000064   0.000153  -0.000316
     8  H   -0.000007  -0.000137   0.002160   0.000001   0.000160  -0.000377
     9  H    0.000000   0.000000  -0.000128   0.000002   0.000018   0.000010
    10  H    0.000002   0.000016  -0.000064   0.000001  -0.000034   0.000021
    11  C   -0.000527  -0.003751  -0.039480   0.003141   0.012695  -0.005135
    12  O    0.000001  -0.001023  -0.000452   0.000091   0.002522  -0.000429
    13  N   -0.000490  -0.003455  -0.014645   0.001698   0.013563  -0.004669
    14  H    0.000029   0.001170  -0.019376   0.000082  -0.001685   0.002845
    15  H    0.000022   0.001313  -0.002008   0.000406  -0.001403  -0.001216
    16  Cu  -0.014153  -0.176127   0.226856   0.019659   0.135226  -0.042204
    17  H    0.010296  -0.071030   0.522871   0.008883  -0.042046  -0.012083
    18  H   -0.050132   0.387053  -0.019421  -0.001356  -0.000311  -0.004787
    19  H    0.536616   0.391697   0.078591   0.002853  -0.014124  -0.002261
    20  C    0.391697   6.064107  -0.380413  -0.021046  -0.283487   0.042195
    21  C    0.078591  -0.380413   8.356086   0.047103  -0.324671  -0.010495
    22  H    0.002853  -0.021046   0.047103   0.512968   0.391346  -0.049190
    23  C   -0.014124  -0.283487  -0.324671   0.391346   5.980657   0.325781
    24  H   -0.002261   0.042195  -0.010495  -0.049190   0.325781   0.614561
    25  O   -0.011598   0.058221  -0.023612   0.003818  -0.020177   0.002446
    26  C   -0.089435  -0.047923  -3.425420   0.050265   0.386353  -0.092722
    27  H   -0.036834   0.409444  -0.097328   0.004381  -0.005110   0.000847
    28  N    0.013143   0.118593   0.225117  -0.035506  -0.045533   0.040433
    29  C    0.002781   0.358947   0.381164  -0.091240  -0.276045   0.082053
    30  O    0.001669  -0.006525   0.031386   0.003520  -0.032813  -0.002338
    31  H   -0.001350  -0.007358   0.018643  -0.004311   0.000299   0.001577
    32  H    0.005298   0.005599  -0.046112  -0.019006   0.403346  -0.029428
    33  Cl   0.002124   0.016331  -0.083070  -0.000220  -0.004220   0.002593
    34  H   -0.000094  -0.000176   0.002148  -0.000228   0.000624   0.000196
    35  H    0.000024  -0.000075   0.002577  -0.000193  -0.000856   0.000724
    36  O    0.000004   0.000006   0.000075  -0.000022   0.000004  -0.000010
    37  H   -0.000001  -0.000013  -0.000392   0.000026   0.000137  -0.000049
    38  H    0.002262  -0.078458   0.035965   0.002426   0.008533   0.002742
    39  H    0.000106  -0.028281   0.060968  -0.000934   0.016378  -0.010230
    40  H    0.000585   0.004920   0.019374  -0.000207   0.000443   0.004328
              25         26         27         28         29         30
     1  C   -0.003887  -0.142889  -0.000107   0.122260  -0.106029  -0.018483
     2  C    0.000557   0.056312   0.000036  -0.033927   0.020191   0.001801
     3  C   -0.000069   0.017886   0.000004  -0.000017  -0.004138   0.000525
     4  H   -0.000005  -0.002149  -0.000001   0.000668   0.001734   0.000257
     5  H    0.000002  -0.000318   0.000000  -0.000862  -0.000209  -0.000101
     6  H   -0.000004   0.000590   0.000000   0.000947   0.000407   0.000131
     7  C    0.000025  -0.035225  -0.000012   0.001327   0.007144  -0.000033
     8  H    0.000013  -0.005897   0.000006   0.000193  -0.001698  -0.000011
     9  H    0.000001   0.000093  -0.000001  -0.000598  -0.000405  -0.000062
    10  H   -0.000002   0.000194   0.000000   0.000927   0.000768   0.000093
    11  C    0.002625   0.220863  -0.000019  -0.215922  -0.197389  -0.025307
    12  O    0.000445  -0.000418  -0.000027  -0.014326  -0.050974   0.000337
    13  N    0.002219   0.070954  -0.000073  -0.226042  -0.166633  -0.012731
    14  H   -0.000054   0.052818  -0.000018   0.001631   0.026967   0.001262
    15  H    0.000256   0.015571  -0.000024   0.003824  -0.003237   0.001438
    16  Cu   0.006032  -0.079762  -0.002480  -0.383788  -1.236063   0.229526
    17  H    0.000522  -0.047277  -0.011470  -0.064104  -0.062029  -0.000823
    18  H    0.003301   0.013245  -0.014088  -0.009321   0.000119   0.000351
    19  H   -0.011598  -0.089435  -0.036834   0.013143   0.002781   0.001669
    20  C    0.058221  -0.047923   0.409444   0.118593   0.358947  -0.006525
    21  C   -0.023612  -3.425420  -0.097328   0.225117   0.381164   0.031386
    22  H    0.003818   0.050265   0.004381  -0.035506  -0.091240   0.003520
    23  C   -0.020177   0.386353  -0.005110  -0.045533  -0.276045  -0.032813
    24  H    0.002446  -0.092722   0.000847   0.040433   0.082053  -0.002338
    25  O    7.783145   0.034617   0.001490  -0.007833   0.225897  -0.102167
    26  C    0.034617  16.183946   0.078952  -1.785278  -4.535566  -0.069413
    27  H    0.001490   0.078952   0.526341  -0.009923  -0.013764  -0.000254
    28  N   -0.007833  -1.785278  -0.009923   7.398267   1.060691  -0.039106
    29  C    0.225897  -4.535566  -0.013764   1.060691   9.520125   0.435027
    30  O   -0.102167  -0.069413  -0.000254  -0.039106   0.435027   7.882388
    31  H    0.233460  -0.124983  -0.000651   0.007424   0.110101  -0.003914
    32  H    0.001891  -0.037040  -0.003981   0.013825  -0.002187  -0.001057
    33  Cl  -0.001309   0.085363  -0.000227   0.105291   0.223664   0.000355
    34  H    0.000341  -0.003505  -0.000016  -0.014836  -0.026723  -0.002480
    35  H   -0.000132  -0.011489   0.000002   0.010376   0.002517  -0.000629
    36  O   -0.000002  -0.003466  -0.000001   0.000971   0.002640   0.000004
    37  H    0.000017   0.001693  -0.000001  -0.002765  -0.003273  -0.000578
    38  H   -0.025861   0.417374   0.003549  -0.048582  -0.039844  -0.004061
    39  H   -0.003425  -0.030886   0.000887   0.344847  -0.057896  -0.002677
    40  H    0.000735  -0.058501  -0.000418   0.337652  -0.045953  -0.001049
              31         32         33         34         35         36
     1  C   -0.003593   0.000547  -0.137271   0.187254   1.106468   0.007059
     2  C    0.000813  -0.000154   0.078670   0.476984  -0.176512  -0.072836
     3  C   -0.000136  -0.000020   0.037944  -0.194526  -0.087786   0.028566
     4  H    0.000008   0.000002  -0.001877  -0.017327  -0.012641   0.009547
     5  H    0.000004   0.000000   0.002512  -0.018348  -0.008123   0.005404
     6  H   -0.000002  -0.000001  -0.002149   0.009054   0.028037  -0.008328
     7  C    0.000003   0.000063  -0.034918  -0.102708  -0.088169   0.000899
     8  H   -0.000017   0.000051  -0.007369  -0.001939  -0.006266  -0.001519
     9  H    0.000003   0.000000   0.002383   0.004376   0.000101   0.001198
    10  H   -0.000001  -0.000003  -0.000328  -0.030151  -0.002291   0.000007
    11  C   -0.000321  -0.000243   0.168854   0.011401  -0.298312   0.372874
    12  O   -0.000131   0.000106  -0.038910  -0.002963  -0.016937  -0.087734
    13  N    0.000323   0.000803   0.028517  -0.020005  -0.265280  -0.017763
    14  H    0.000273  -0.000626   0.018845  -0.025103   0.000206   0.000043
    15  H   -0.000061   0.000124   0.013303  -0.005264  -0.011761   0.001129
    16  Cu  -0.003290   0.009269  -0.965048  -0.099291   0.040208  -0.014801
    17  H   -0.001699  -0.002575  -0.003242  -0.000664  -0.000265   0.000001
    18  H    0.000698   0.001147  -0.002186   0.000426  -0.000025  -0.000002
    19  H   -0.001350   0.005298   0.002124  -0.000094   0.000024   0.000004
    20  C   -0.007358   0.005599   0.016331  -0.000176  -0.000075   0.000006
    21  C    0.018643  -0.046112  -0.083070   0.002148   0.002577   0.000075
    22  H   -0.004311  -0.019006  -0.000220  -0.000228  -0.000193  -0.000022
    23  C    0.000299   0.403346  -0.004220   0.000624  -0.000856   0.000004
    24  H    0.001577  -0.029428   0.002593   0.000196   0.000724  -0.000010
    25  O    0.233460   0.001891  -0.001309   0.000341  -0.000132  -0.000002
    26  C   -0.124983  -0.037040   0.085363  -0.003505  -0.011489  -0.003466
    27  H   -0.000651  -0.003981  -0.000227  -0.000016   0.000002  -0.000001
    28  N    0.007424   0.013825   0.105291  -0.014836   0.010376   0.000971
    29  C    0.110101  -0.002187   0.223664  -0.026723   0.002517   0.002640
    30  O   -0.003914  -0.001057   0.000355  -0.002480  -0.000629   0.000004
    31  H    0.398273   0.000182  -0.001181   0.000156  -0.000103  -0.000040
    32  H    0.000182   0.511077  -0.000284   0.000086   0.000025   0.000004
    33  Cl  -0.001181  -0.000284  18.110107   0.058621  -0.007987   0.005321
    34  H    0.000156   0.000086   0.058621   0.627880   0.025600  -0.002901
    35  H   -0.000103   0.000025  -0.007987   0.025600   0.493322   0.002304
    36  O   -0.000040   0.000004   0.005321  -0.002901   0.002304   7.649239
    37  H   -0.000029   0.000000   0.004570  -0.002682  -0.044173   0.246129
    38  H    0.004432  -0.006549   0.037185  -0.009908   0.000161   0.000030
    39  H   -0.000384   0.000767  -0.000827   0.001106   0.001743  -0.000057
    40  H   -0.000256   0.001077   0.025464   0.008121   0.000626   0.000136
              37         38         39         40
     1  C   -0.021479  -0.001614   0.017593   0.044946
     2  C   -0.032666   0.004695  -0.001351  -0.016630
     3  C    0.079863   0.000846  -0.000360  -0.000480
     4  H   -0.002368  -0.000112  -0.000121  -0.000064
     5  H    0.007935   0.000078   0.000039  -0.000056
     6  H   -0.021026   0.000035   0.000062  -0.000079
     7  C    0.025477  -0.001338  -0.000552   0.002882
     8  H    0.000417  -0.000342   0.001718   0.000426
     9  H    0.003625   0.000011  -0.000126   0.000304
    10  H   -0.000099   0.000233  -0.000179  -0.000301
    11  C   -0.003522  -0.001322  -0.001434  -0.007450
    12  O    0.005142   0.000676  -0.000390   0.001622
    13  N    0.039786  -0.001988   0.001745   0.007958
    14  H   -0.002460   0.003302  -0.009828  -0.012215
    15  H    0.005581  -0.001549  -0.000788   0.004573
    16  Cu  -0.078657  -0.045160   0.013484   0.021800
    17  H    0.000030   0.000826  -0.007967  -0.000768
    18  H    0.000003  -0.023288   0.001511   0.000425
    19  H   -0.000001   0.002262   0.000106   0.000585
    20  C   -0.000013  -0.078458  -0.028281   0.004920
    21  C   -0.000392   0.035965   0.060968   0.019374
    22  H    0.000026   0.002426  -0.000934  -0.000207
    23  C    0.000137   0.008533   0.016378   0.000443
    24  H   -0.000049   0.002742  -0.010230   0.004328
    25  O    0.000017  -0.025861  -0.003425   0.000735
    26  C    0.001693   0.417374  -0.030886  -0.058501
    27  H   -0.000001   0.003549   0.000887  -0.000418
    28  N   -0.002765  -0.048582   0.344847   0.337652
    29  C   -0.003273  -0.039844  -0.057896  -0.045953
    30  O   -0.000578  -0.004061  -0.002677  -0.001049
    31  H   -0.000029   0.004432  -0.000384  -0.000256
    32  H    0.000000  -0.006549   0.000767   0.001077
    33  Cl   0.004570   0.037185  -0.000827   0.025464
    34  H   -0.002682  -0.009908   0.001106   0.008121
    35  H   -0.044173   0.000161   0.001743   0.000626
    36  O    0.246129   0.000030  -0.000057   0.000136
    37  H    0.444662  -0.000036  -0.000202   0.000239
    38  H   -0.000036   0.502776   0.004810  -0.018208
    39  H   -0.000202   0.004810   0.394047  -0.020774
    40  H    0.000239  -0.018208  -0.020774   0.354294
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.028618   0.016060  -0.001589  -0.000155   0.000711  -0.000852
     2  C    0.016060  -0.009668   0.005192  -0.000449   0.000078   0.000239
     3  C   -0.001589   0.005192  -0.004580   0.000764  -0.000420   0.000375
     4  H   -0.000155  -0.000449   0.000764  -0.000282  -0.000003   0.000039
     5  H    0.000711   0.000078  -0.000420  -0.000003  -0.000197   0.000135
     6  H   -0.000852   0.000239   0.000375   0.000039   0.000135  -0.000187
     7  C    0.004751  -0.003873  -0.001004   0.000105  -0.000363   0.000287
     8  H    0.000926  -0.000457  -0.000301   0.000048  -0.000042   0.000025
     9  H    0.000414  -0.000368   0.000331  -0.000023  -0.000028   0.000055
    10  H    0.000245  -0.000069  -0.000047   0.000007  -0.000022   0.000006
    11  C    0.009881  -0.005777   0.002370   0.000585  -0.000069   0.000091
    12  O    0.009264  -0.002347   0.001187   0.000323  -0.000056   0.000052
    13  N   -0.001632  -0.006970  -0.001854  -0.000151  -0.000142   0.000220
    14  H    0.001061   0.000607   0.000091  -0.000033   0.000024  -0.000027
    15  H    0.001210  -0.000130  -0.000661  -0.000013  -0.000007   0.000012
    16  Cu  -0.011369   0.007553   0.000692  -0.000766   0.000463  -0.000529
    17  H    0.000062   0.000005  -0.000001   0.000002   0.000000   0.000000
    18  H   -0.000006  -0.000001   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000006   0.000003   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000119   0.000011  -0.000001  -0.000002   0.000000   0.000000
    21  C    0.000132   0.000106   0.000033   0.000003   0.000000  -0.000001
    22  H    0.000017  -0.000005  -0.000001   0.000000   0.000000   0.000000
    23  C   -0.000124   0.000013   0.000005   0.000002   0.000000   0.000000
    24  H   -0.000026  -0.000005   0.000000  -0.000001   0.000000   0.000000
    25  O   -0.000024  -0.000010   0.000000  -0.000001   0.000000   0.000000
    26  C   -0.004835   0.000904   0.000231   0.000033  -0.000004   0.000007
    27  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.003491   0.000773  -0.000032  -0.000036   0.000019  -0.000014
    29  C    0.002052  -0.000184  -0.000384  -0.000071   0.000015  -0.000013
    30  O   -0.002359   0.000082  -0.000034  -0.000055   0.000006  -0.000004
    31  H    0.000057  -0.000025  -0.000004  -0.000001   0.000000   0.000000
    32  H   -0.000014   0.000001   0.000000   0.000000   0.000000   0.000000
    33  Cl  -0.001104  -0.000405  -0.000262  -0.000040  -0.000052   0.000040
    34  H    0.002722  -0.001614   0.000115   0.000073   0.000005  -0.000010
    35  H   -0.001859   0.001427   0.000068  -0.000137   0.000125  -0.000249
    36  O   -0.000619  -0.000478   0.000478   0.000038  -0.000041   0.000084
    37  H    0.000915   0.000574  -0.001840   0.000149  -0.000098   0.000136
    38  H    0.000309  -0.000068   0.000037   0.000013  -0.000004   0.000002
    39  H   -0.000145   0.000012   0.000022   0.000003   0.000000  -0.000001
    40  H   -0.000176  -0.000079   0.000024  -0.000006  -0.000001   0.000002
               7          8          9         10         11         12
     1  C    0.004751   0.000926   0.000414   0.000245   0.009881   0.009264
     2  C   -0.003873  -0.000457  -0.000368  -0.000069  -0.005777  -0.002347
     3  C   -0.001004  -0.000301   0.000331  -0.000047   0.002370   0.001187
     4  H    0.000105   0.000048  -0.000023   0.000007   0.000585   0.000323
     5  H   -0.000363  -0.000042  -0.000028  -0.000022  -0.000069  -0.000056
     6  H    0.000287   0.000025   0.000055   0.000006   0.000091   0.000052
     7  C    0.000024   0.000042  -0.000242  -0.000040  -0.001047  -0.000554
     8  H    0.000042  -0.000174   0.000004  -0.000008  -0.000288  -0.000034
     9  H   -0.000242   0.000004  -0.000099   0.000011  -0.000185  -0.000028
    10  H   -0.000040  -0.000008   0.000011   0.000067   0.000223  -0.000002
    11  C   -0.001047  -0.000288  -0.000185   0.000223  -0.024871  -0.006171
    12  O   -0.000554  -0.000034  -0.000028  -0.000002  -0.006171   0.083727
    13  N   -0.000181  -0.000380  -0.000268   0.000029  -0.008501  -0.020853
    14  H   -0.000047   0.000070   0.000060  -0.000041   0.001183   0.000268
    15  H   -0.000182  -0.000074   0.000034  -0.000055   0.001141  -0.000952
    16  Cu   0.002766   0.000495   0.000241  -0.000185   0.023408  -0.019771
    17  H   -0.000002  -0.000005   0.000000   0.000000  -0.000110   0.000017
    18  H    0.000000   0.000000   0.000000   0.000000   0.000011  -0.000005
    19  H    0.000000   0.000000   0.000000   0.000000   0.000010   0.000010
    20  C    0.000001   0.000002   0.000000   0.000000   0.000212  -0.000027
    21  C    0.000006   0.000029  -0.000003   0.000002   0.000245   0.000733
    22  H   -0.000001  -0.000001   0.000000   0.000000  -0.000052  -0.000031
    23  C    0.000003  -0.000003  -0.000001   0.000001  -0.000370   0.000038
    24  H   -0.000004  -0.000001   0.000000   0.000000   0.000116  -0.000017
    25  O    0.000001   0.000000   0.000000   0.000000  -0.000007  -0.000099
    26  C   -0.000031  -0.000103   0.000001   0.000031  -0.005542  -0.001073
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000002
    28  N   -0.000157   0.000095   0.000020  -0.000047   0.004888   0.004459
    29  C   -0.000003   0.000030   0.000019  -0.000042   0.007919  -0.001123
    30  O    0.000055   0.000006   0.000000   0.000002   0.002747  -0.007039
    31  H   -0.000001   0.000000   0.000000   0.000000   0.000075  -0.000103
    32  H    0.000001   0.000001   0.000000   0.000000   0.000017   0.000003
    33  Cl  -0.000409  -0.000059   0.000003   0.000006   0.000751  -0.004599
    34  H   -0.000197  -0.000035   0.000009  -0.000034  -0.000120   0.000314
    35  H    0.001089   0.000239   0.000086   0.000009   0.000644   0.000194
    36  O   -0.000192  -0.000001  -0.000001  -0.000010   0.000300   0.000509
    37  H   -0.000256  -0.000056   0.000001  -0.000005  -0.000191  -0.000432
    38  H   -0.000034  -0.000017  -0.000001   0.000004  -0.000752   0.000186
    39  H    0.000012   0.000004  -0.000001   0.000001  -0.000129   0.000125
    40  H   -0.000026   0.000004  -0.000008   0.000004  -0.000044  -0.000081
              13         14         15         16         17         18
     1  C   -0.001632   0.001061   0.001210  -0.011369   0.000062  -0.000006
     2  C   -0.006970   0.000607  -0.000130   0.007553   0.000005  -0.000001
     3  C   -0.001854   0.000091  -0.000661   0.000692  -0.000001   0.000000
     4  H   -0.000151  -0.000033  -0.000013  -0.000766   0.000002   0.000000
     5  H   -0.000142   0.000024  -0.000007   0.000463   0.000000   0.000000
     6  H    0.000220  -0.000027   0.000012  -0.000529   0.000000   0.000000
     7  C   -0.000181  -0.000047  -0.000182   0.002766  -0.000002   0.000000
     8  H   -0.000380   0.000070  -0.000074   0.000495  -0.000005   0.000000
     9  H   -0.000268   0.000060   0.000034   0.000241   0.000000   0.000000
    10  H    0.000029  -0.000041  -0.000055  -0.000185   0.000000   0.000000
    11  C   -0.008501   0.001183   0.001141   0.023408  -0.000110   0.000011
    12  O   -0.020853   0.000268  -0.000952  -0.019771   0.000017  -0.000005
    13  N    0.110729  -0.000385   0.001421  -0.013825  -0.000166   0.000025
    14  H   -0.000385  -0.002732   0.000125  -0.002851   0.000026  -0.000004
    15  H    0.001421   0.000125  -0.002892  -0.000228  -0.000017   0.000001
    16  Cu  -0.013825  -0.002851  -0.000228   0.839892  -0.001015   0.000012
    17  H   -0.000166   0.000026  -0.000017  -0.001015  -0.000026   0.000002
    18  H    0.000025  -0.000004   0.000001   0.000012   0.000002   0.000010
    19  H    0.000000   0.000001  -0.000001   0.000453   0.000081  -0.000025
    20  C    0.000306  -0.000004   0.000017   0.002646   0.000061   0.000255
    21  C   -0.000368  -0.000191  -0.000119   0.007883   0.002210  -0.000799
    22  H   -0.000005   0.000003  -0.000004  -0.000682  -0.000125   0.000005
    23  C   -0.000750   0.000068   0.000124  -0.004338  -0.000838   0.000240
    24  H    0.000055   0.000006   0.000004   0.000761   0.000171  -0.000005
    25  O    0.000008   0.000001   0.000021  -0.001888  -0.000065   0.000022
    26  C   -0.005872   0.001236   0.001895  -0.050988  -0.003405   0.001304
    27  H   -0.000008   0.000001   0.000000  -0.000065   0.000058  -0.000052
    28  N   -0.004786  -0.000934  -0.002129   0.007224   0.001115  -0.000306
    29  C    0.010693  -0.000930  -0.001633   0.040247   0.002214  -0.000914
    30  O    0.004030   0.000035   0.000399  -0.023883  -0.000142   0.000059
    31  H    0.000085  -0.000006  -0.000012   0.000132   0.000026  -0.000020
    32  H    0.000014  -0.000003   0.000005   0.000299   0.000075  -0.000003
    33  Cl   0.004266   0.000100   0.000107   0.004184   0.000034   0.000012
    34  H   -0.000687  -0.000076  -0.000083  -0.000022   0.000010  -0.000001
    35  H    0.001497  -0.000410   0.000400  -0.002793   0.000004   0.000000
    36  O   -0.000918  -0.000017  -0.000228  -0.000382   0.000000   0.000000
    37  H   -0.000123   0.000063  -0.000046   0.002308  -0.000002   0.000000
    38  H   -0.001352   0.000147   0.000045  -0.004027  -0.000244   0.000134
    39  H   -0.000439   0.000096   0.000117  -0.000597  -0.000116   0.000030
    40  H   -0.000291   0.000058   0.000096  -0.000466  -0.000024   0.000020
              19         20         21         22         23         24
     1  C   -0.000006  -0.000119   0.000132   0.000017  -0.000124  -0.000026
     2  C    0.000003   0.000011   0.000106  -0.000005   0.000013  -0.000005
     3  C    0.000000  -0.000001   0.000033  -0.000001   0.000005   0.000000
     4  H    0.000000  -0.000002   0.000003   0.000000   0.000002  -0.000001
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  C    0.000000   0.000001   0.000006  -0.000001   0.000003  -0.000004
     8  H    0.000000   0.000002   0.000029  -0.000001  -0.000003  -0.000001
     9  H    0.000000   0.000000  -0.000003   0.000000  -0.000001   0.000000
    10  H    0.000000   0.000000   0.000002   0.000000   0.000001   0.000000
    11  C    0.000010   0.000212   0.000245  -0.000052  -0.000370   0.000116
    12  O    0.000010  -0.000027   0.000733  -0.000031   0.000038  -0.000017
    13  N    0.000000   0.000306  -0.000368  -0.000005  -0.000750   0.000055
    14  H    0.000001  -0.000004  -0.000191   0.000003   0.000068   0.000006
    15  H   -0.000001   0.000017  -0.000119  -0.000004   0.000124   0.000004
    16  Cu   0.000453   0.002646   0.007883  -0.000682  -0.004338   0.000761
    17  H    0.000081   0.000061   0.002210  -0.000125  -0.000838   0.000171
    18  H   -0.000025   0.000255  -0.000799   0.000005   0.000240  -0.000005
    19  H   -0.000112  -0.000999   0.001126   0.000076  -0.000007  -0.000056
    20  C   -0.000999   0.000155  -0.008302   0.000668   0.003890  -0.000346
    21  C    0.001126  -0.008302   0.020259  -0.000510   0.002263  -0.001363
    22  H    0.000076   0.000668  -0.000510  -0.000198  -0.000199   0.000180
    23  C   -0.000007   0.003890   0.002263  -0.000199  -0.005812   0.000776
    24  H   -0.000056  -0.000346  -0.001363   0.000180   0.000776  -0.000196
    25  O   -0.000034   0.000291  -0.001322   0.000035  -0.000193   0.000037
    26  C   -0.000160   0.018195  -0.023226  -0.000411  -0.018679   0.003298
    27  H    0.000077  -0.000337   0.000735  -0.000017  -0.000410   0.000012
    28  N   -0.000113  -0.005198   0.005989   0.000251   0.007386  -0.001482
    29  C   -0.000202  -0.012221   0.001165   0.000747   0.018515  -0.001931
    30  O   -0.000079   0.000341  -0.003063   0.000086  -0.000370   0.000066
    31  H    0.000011  -0.000080  -0.000234   0.000011   0.000384  -0.000016
    32  H   -0.000056  -0.000519   0.000358   0.000088   0.000294  -0.000152
    33  Cl  -0.000048   0.000001  -0.002010   0.000056   0.000082  -0.000010
    34  H    0.000000  -0.000012   0.000045   0.000000   0.000004  -0.000002
    35  H   -0.000001  -0.000009  -0.000031   0.000004   0.000005  -0.000009
    36  O    0.000000   0.000000   0.000006   0.000000   0.000002  -0.000001
    37  H    0.000000   0.000002   0.000007  -0.000001  -0.000003   0.000002
    38  H    0.000135   0.001404   0.001216  -0.000114  -0.001668   0.000147
    39  H   -0.000017   0.000137   0.000243   0.000021  -0.000496   0.000018
    40  H   -0.000006   0.000182  -0.000565   0.000014  -0.000266  -0.000012
              25         26         27         28         29         30
     1  C   -0.000024  -0.004835   0.000000   0.003491   0.002052  -0.002359
     2  C   -0.000010   0.000904   0.000001   0.000773  -0.000184   0.000082
     3  C    0.000000   0.000231   0.000000  -0.000032  -0.000384  -0.000034
     4  H   -0.000001   0.000033   0.000000  -0.000036  -0.000071  -0.000055
     5  H    0.000000  -0.000004   0.000000   0.000019   0.000015   0.000006
     6  H    0.000000   0.000007   0.000000  -0.000014  -0.000013  -0.000004
     7  C    0.000001  -0.000031   0.000000  -0.000157  -0.000003   0.000055
     8  H    0.000000  -0.000103   0.000000   0.000095   0.000030   0.000006
     9  H    0.000000   0.000001   0.000000   0.000020   0.000019   0.000000
    10  H    0.000000   0.000031   0.000000  -0.000047  -0.000042   0.000002
    11  C   -0.000007  -0.005542  -0.000003   0.004888   0.007919   0.002747
    12  O   -0.000099  -0.001073   0.000002   0.004459  -0.001123  -0.007039
    13  N    0.000008  -0.005872  -0.000008  -0.004786   0.010693   0.004030
    14  H    0.000001   0.001236   0.000001  -0.000934  -0.000930   0.000035
    15  H    0.000021   0.001895   0.000000  -0.002129  -0.001633   0.000399
    16  Cu  -0.001888  -0.050988  -0.000065   0.007224   0.040247  -0.023883
    17  H   -0.000065  -0.003405   0.000058   0.001115   0.002214  -0.000142
    18  H    0.000022   0.001304  -0.000052  -0.000306  -0.000914   0.000059
    19  H   -0.000034  -0.000160   0.000077  -0.000113  -0.000202  -0.000079
    20  C    0.000291   0.018195  -0.000337  -0.005198  -0.012221   0.000341
    21  C   -0.001322  -0.023226   0.000735   0.005989   0.001165  -0.003063
    22  H    0.000035  -0.000411  -0.000017   0.000251   0.000747   0.000086
    23  C   -0.000193  -0.018679  -0.000410   0.007386   0.018515  -0.000370
    24  H    0.000037   0.003298   0.000012  -0.001482  -0.001931   0.000066
    25  O    0.001923  -0.002399  -0.000023  -0.000334   0.004093   0.000296
    26  C   -0.002399  -0.104854  -0.000909   0.021621   0.160539   0.001502
    27  H   -0.000023  -0.000909   0.000273   0.000092   0.000818  -0.000021
    28  N   -0.000334   0.021621   0.000092   0.114995  -0.052713  -0.016313
    29  C    0.004093   0.160539   0.000818  -0.052713  -0.187402   0.007223
    30  O    0.000296   0.001502  -0.000021  -0.016313   0.007223   0.058200
    31  H    0.000611   0.004703   0.000017  -0.000668  -0.005093   0.000452
    32  H    0.000008  -0.000006  -0.000001  -0.000095  -0.000229  -0.000010
    33  Cl   0.000126   0.009977  -0.000003  -0.009303  -0.003519   0.004055
    34  H   -0.000005   0.000131   0.000000  -0.000006  -0.000237  -0.000204
    35  H    0.000000  -0.000134   0.000000  -0.000125   0.000028  -0.000073
    36  O    0.000000   0.000101   0.000000  -0.000029  -0.000142  -0.000025
    37  H    0.000000  -0.000053   0.000000   0.000064   0.000081   0.000050
    38  H   -0.000382  -0.013183  -0.000038   0.006507   0.013846  -0.000733
    39  H   -0.000005  -0.002081   0.000001   0.000000   0.002913   0.000020
    40  H   -0.000009   0.000707  -0.000011  -0.001077   0.001581   0.000093
              31         32         33         34         35         36
     1  C    0.000057  -0.000014  -0.001104   0.002722  -0.001859  -0.000619
     2  C   -0.000025   0.000001  -0.000405  -0.001614   0.001427  -0.000478
     3  C   -0.000004   0.000000  -0.000262   0.000115   0.000068   0.000478
     4  H   -0.000001   0.000000  -0.000040   0.000073  -0.000137   0.000038
     5  H    0.000000   0.000000  -0.000052   0.000005   0.000125  -0.000041
     6  H    0.000000   0.000000   0.000040  -0.000010  -0.000249   0.000084
     7  C   -0.000001   0.000001  -0.000409  -0.000197   0.001089  -0.000192
     8  H    0.000000   0.000001  -0.000059  -0.000035   0.000239  -0.000001
     9  H    0.000000   0.000000   0.000003   0.000009   0.000086  -0.000001
    10  H    0.000000   0.000000   0.000006  -0.000034   0.000009  -0.000010
    11  C    0.000075   0.000017   0.000751  -0.000120   0.000644   0.000300
    12  O   -0.000103   0.000003  -0.004599   0.000314   0.000194   0.000509
    13  N    0.000085   0.000014   0.004266  -0.000687   0.001497  -0.000918
    14  H   -0.000006  -0.000003   0.000100  -0.000076  -0.000410  -0.000017
    15  H   -0.000012   0.000005   0.000107  -0.000083   0.000400  -0.000228
    16  Cu   0.000132   0.000299   0.004184  -0.000022  -0.002793  -0.000382
    17  H    0.000026   0.000075   0.000034   0.000010   0.000004   0.000000
    18  H   -0.000020  -0.000003   0.000012  -0.000001   0.000000   0.000000
    19  H    0.000011  -0.000056  -0.000048   0.000000  -0.000001   0.000000
    20  C   -0.000080  -0.000519   0.000001  -0.000012  -0.000009   0.000000
    21  C   -0.000234   0.000358  -0.002010   0.000045  -0.000031   0.000006
    22  H    0.000011   0.000088   0.000056   0.000000   0.000004   0.000000
    23  C    0.000384   0.000294   0.000082   0.000004   0.000005   0.000002
    24  H   -0.000016  -0.000152  -0.000010  -0.000002  -0.000009  -0.000001
    25  O    0.000611   0.000008   0.000126  -0.000005   0.000000   0.000000
    26  C    0.004703  -0.000006   0.009977   0.000131  -0.000134   0.000101
    27  H    0.000017  -0.000001  -0.000003   0.000000   0.000000   0.000000
    28  N   -0.000668  -0.000095  -0.009303  -0.000006  -0.000125  -0.000029
    29  C   -0.005093  -0.000229  -0.003519  -0.000237   0.000028  -0.000142
    30  O    0.000452  -0.000010   0.004055  -0.000204  -0.000073  -0.000025
    31  H   -0.000625  -0.000001   0.000031  -0.000003   0.000004  -0.000004
    32  H   -0.000001  -0.000093  -0.000020  -0.000001  -0.000001   0.000000
    33  Cl   0.000031  -0.000020   0.001694   0.000063  -0.000046  -0.000145
    34  H   -0.000003  -0.000001   0.000063  -0.000150   0.000176   0.000100
    35  H    0.000004  -0.000001  -0.000046   0.000176  -0.000165  -0.000265
    36  O   -0.000004   0.000000  -0.000145   0.000100  -0.000265   0.002210
    37  H    0.000001   0.000000  -0.000021  -0.000046   0.000905  -0.001197
    38  H    0.000244   0.000080   0.000383   0.000055   0.000016   0.000007
    39  H    0.000027   0.000026   0.000015   0.000004  -0.000008   0.000012
    40  H    0.000011  -0.000014   0.000012  -0.000001   0.000010  -0.000001
              37         38         39         40
     1  C    0.000915   0.000309  -0.000145  -0.000176
     2  C    0.000574  -0.000068   0.000012  -0.000079
     3  C   -0.001840   0.000037   0.000022   0.000024
     4  H    0.000149   0.000013   0.000003  -0.000006
     5  H   -0.000098  -0.000004   0.000000  -0.000001
     6  H    0.000136   0.000002  -0.000001   0.000002
     7  C   -0.000256  -0.000034   0.000012  -0.000026
     8  H   -0.000056  -0.000017   0.000004   0.000004
     9  H    0.000001  -0.000001  -0.000001  -0.000008
    10  H   -0.000005   0.000004   0.000001   0.000004
    11  C   -0.000191  -0.000752  -0.000129  -0.000044
    12  O   -0.000432   0.000186   0.000125  -0.000081
    13  N   -0.000123  -0.001352  -0.000439  -0.000291
    14  H    0.000063   0.000147   0.000096   0.000058
    15  H   -0.000046   0.000045   0.000117   0.000096
    16  Cu   0.002308  -0.004027  -0.000597  -0.000466
    17  H   -0.000002  -0.000244  -0.000116  -0.000024
    18  H    0.000000   0.000134   0.000030   0.000020
    19  H    0.000000   0.000135  -0.000017  -0.000006
    20  C    0.000002   0.001404   0.000137   0.000182
    21  C    0.000007   0.001216   0.000243  -0.000565
    22  H   -0.000001  -0.000114   0.000021   0.000014
    23  C   -0.000003  -0.001668  -0.000496  -0.000266
    24  H    0.000002   0.000147   0.000018  -0.000012
    25  O    0.000000  -0.000382  -0.000005  -0.000009
    26  C   -0.000053  -0.013183  -0.002081   0.000707
    27  H    0.000000  -0.000038   0.000001  -0.000011
    28  N    0.000064   0.006507   0.000000  -0.001077
    29  C    0.000081   0.013846   0.002913   0.001581
    30  O    0.000050  -0.000733   0.000020   0.000093
    31  H    0.000001   0.000244   0.000027   0.000011
    32  H    0.000000   0.000080   0.000026  -0.000014
    33  Cl  -0.000021   0.000383   0.000015   0.000012
    34  H   -0.000046   0.000055   0.000004  -0.000001
    35  H    0.000905   0.000016  -0.000008   0.000010
    36  O   -0.001197   0.000007   0.000012  -0.000001
    37  H    0.000298  -0.000010   0.000001   0.000002
    38  H   -0.000010  -0.002271  -0.000411  -0.000272
    39  H    0.000001  -0.000411  -0.002312   0.000324
    40  H    0.000002  -0.000272   0.000324  -0.002948
 Mulliken charges and spin densities:
               1          2
     1  C   -0.211132  -0.001351
     2  C    0.276315   0.000659
     3  C   -0.805605  -0.001000
     4  H    0.190168  -0.000037
     5  H    0.177520   0.000033
     6  H    0.188347  -0.000081
     7  C   -0.497299   0.000294
     8  H    0.137802  -0.000021
     9  H    0.166669   0.000035
    10  H    0.175857   0.000040
    11  C    0.004383   0.002590
    12  O   -0.182808   0.036015
    13  N    0.052528   0.062471
    14  H    0.211243  -0.003363
    15  H    0.361914  -0.002292
    16  Cu   0.060354   0.800989
    17  H    0.212784  -0.000126
    18  H    0.153343   0.000000
    19  H    0.172377   0.000063
    20  C   -0.750127   0.000600
    21  C    0.447217   0.002688
    22  H    0.172961  -0.000094
    23  C   -0.617471  -0.000435
    24  H    0.137682   0.000013
    25  O   -0.161940   0.000673
    26  C   -1.057529  -0.011530
    27  H    0.170888   0.000188
    28  N    0.129861   0.083093
    29  C    0.458356   0.005752
    30  O   -0.263461   0.025397
    31  H    0.377140  -0.000016
    32  H    0.193975   0.000052
    33  Cl  -0.735393   0.003942
    34  H    0.167464   0.000283
    35  H    0.324984   0.000616
    36  O   -0.124114  -0.000847
    37  H    0.351135   0.001180
    38  H    0.275269  -0.000664
    39  H    0.317858  -0.002572
    40  H    0.340484  -0.003240
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.113852  -0.000735
     2  C    0.443779   0.000942
     3  C   -0.249570  -0.001083
     7  C   -0.016971   0.000349
    11  C    0.004383   0.002590
    12  O   -0.182808   0.036015
    13  N    0.625685   0.056816
    16  Cu   0.060354   0.800989
    20  C   -0.253519   0.000850
    21  C    0.660001   0.002562
    23  C   -0.112852  -0.000464
    25  O    0.215201   0.000657
    26  C   -0.782260  -0.012194
    28  N    0.788202   0.077281
    29  C    0.458356   0.005752
    30  O   -0.263461   0.025397
    33  Cl  -0.735393   0.003942
    36  O    0.227021   0.000333
 APT charges:
               1
     1  C    0.187971
     2  C    0.173153
     3  C    0.037866
     4  H   -0.011191
     5  H    0.004125
     6  H   -0.022159
     7  C    0.051073
     8  H   -0.025126
     9  H   -0.014502
    10  H   -0.011012
    11  C    1.638451
    12  O   -1.198327
    13  N   -0.738636
    14  H    0.262673
    15  H    0.238142
    16  Cu   1.946422
    17  H   -0.055762
    18  H   -0.022998
    19  H    0.012122
    20  C    0.046555
    21  C    0.191112
    22  H   -0.003828
    23  C    0.021532
    24  H   -0.028589
    25  O   -0.962770
    26  C    0.226460
    27  H   -0.019644
    28  N   -0.706990
    29  C    1.587776
    30  O   -1.220737
    31  H    0.431492
    32  H   -0.004558
    33  Cl  -1.004926
    34  H   -0.009291
    35  H   -0.009137
    36  O   -0.975831
    37  H    0.452506
    38  H    0.038318
    39  H    0.241583
    40  H    0.256683
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.178835
     2  C    0.163863
     3  C    0.008641
     7  C    0.000432
    11  C    1.638451
    12  O   -1.198327
    13  N   -0.237821
    16  Cu   1.946422
    20  C    0.016035
    21  C    0.135350
    23  C   -0.015444
    25  O   -0.531278
    26  C    0.264778
    28  N   -0.208724
    29  C    1.587776
    30  O   -1.220737
    33  Cl  -1.004926
    36  O   -0.523326
 Electronic spatial extent (au):  <R**2>=           7018.1171
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.9645    Y=             -2.7596    Z=            -13.5482  Tot=             13.8600
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -51.1943   YY=           -111.3410   ZZ=           -124.8168
   XY=              1.1324   XZ=             15.1914   YZ=              8.4610
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             44.5897   YY=            -15.5570   ZZ=            -29.0328
   XY=              1.1324   XZ=             15.1914   YZ=              8.4610
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -96.6212  YYY=             12.0123  ZZZ=            -79.1894  XYY=             29.2166
  XXY=             22.7417  XXZ=            -54.3716  XZZ=             -7.8525  YZZ=             18.2686
  YYZ=             -8.6864  XYZ=             21.6882
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5964.0929 YYYY=          -1049.8528 ZZZZ=          -1055.5627 XXXY=            -98.0512
 XXXZ=            147.8458 YYYX=             99.4760 YYYZ=             47.4194 ZZZX=             84.8840
 ZZZY=             46.1016 XXYY=          -1172.0446 XXZZ=          -1220.2821 YYZZ=           -336.2575
 XXYZ=            -13.9812 YYXZ=             62.1741 ZZXY=            -18.8733
 N-N= 2.166370680214D+03 E-N=-1.120720914874D+04  KE= 2.900684114513D+03
  Exact polarizability: 247.165  -1.901 206.414   5.229   0.870 199.007
 Approx polarizability: 204.734  -1.816 185.994   6.538  -0.468 180.574
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00204      -2.28798      -0.81641      -0.76319
     2  C(13)             -0.00013      -0.14404      -0.05140      -0.04805
     3  C(13)              0.00004       0.04511       0.01610       0.01505
     4  H(1)               0.00000      -0.00428      -0.00153      -0.00143
     5  H(1)               0.00001       0.06156       0.02196       0.02053
     6  H(1)               0.00001       0.04593       0.01639       0.01532
     7  C(13)              0.00010       0.11585       0.04134       0.03864
     8  H(1)               0.00002       0.10070       0.03593       0.03359
     9  H(1)              -0.00001      -0.02483      -0.00886      -0.00828
    10  H(1)               0.00002       0.10221       0.03647       0.03409
    11  C(13)             -0.00257      -2.89329      -1.03240      -0.96510
    12  O(17)              0.05679     -34.42348     -12.28315     -11.48244
    13  N(14)              0.06239      20.15971       7.19348       6.72455
    14  H(1)              -0.00124      -5.53153      -1.97379      -1.84512
    15  H(1)              -0.00103      -4.61213      -1.64572      -1.53844
    16  Cu(63)            -0.27480    -325.93946    -116.30330    -108.72170
    17  H(1)               0.00020       0.87321       0.31158       0.29127
    18  H(1)               0.00000       0.01747       0.00623       0.00583
    19  H(1)               0.00000      -0.01933      -0.00690      -0.00645
    20  C(13)              0.00067       0.74821       0.26698       0.24957
    21  C(13)              0.00141       1.58591       0.56589       0.52900
    22  H(1)               0.00000      -0.01966      -0.00702      -0.00656
    23  C(13)             -0.00005      -0.05777      -0.02061      -0.01927
    24  H(1)              -0.00001      -0.02874      -0.01025      -0.00959
    25  O(17)             -0.00029       0.17636       0.06293       0.05883
    26  C(13)             -0.00245      -2.75616      -0.98347      -0.91936
    27  H(1)               0.00005       0.21292       0.07598       0.07102
    28  N(14)              0.07474      24.14984       8.61726       8.05552
    29  C(13)             -0.00191      -2.14899      -0.76681      -0.71683
    30  O(17)              0.04073     -24.68999      -8.81000      -8.23569
    31  H(1)               0.00000       0.01207       0.00431       0.00403
    32  H(1)               0.00001       0.04730       0.01688       0.01578
    33  Cl(35)             0.00038       0.16643       0.05939       0.05552
    34  H(1)              -0.00002      -0.06984      -0.02492      -0.02330
    35  H(1)               0.00043       1.92463       0.68676       0.64199
    36  O(17)              0.00593      -3.59262      -1.28194      -1.19837
    37  H(1)               0.00042       1.89568       0.67642       0.63233
    38  H(1)               0.00000       0.00461       0.00165       0.00154
    39  H(1)              -0.00121      -5.40408      -1.92831      -1.80261
    40  H(1)              -0.00161      -7.17459      -2.56007      -2.39319
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.008775     -0.002828     -0.005946
     2   Atom        0.004997     -0.002327     -0.002669
     3   Atom        0.002454     -0.001363     -0.001091
     4   Atom        0.002472     -0.001372     -0.001100
     5   Atom        0.001466     -0.000805     -0.000661
     6   Atom        0.001865     -0.000929     -0.000936
     7   Atom        0.002008     -0.000482     -0.001526
     8   Atom        0.000928      0.000710     -0.001638
     9   Atom        0.001418     -0.000515     -0.000903
    10   Atom        0.001028     -0.000126     -0.000902
    11   Atom        0.010154      0.001780     -0.011934
    12   Atom        0.007586      0.080279     -0.087866
    13   Atom        0.038278     -0.040944      0.002666
    14   Atom       -0.002799      0.010643     -0.007844
    15   Atom       -0.004885     -0.009989      0.014874
    16   Atom        1.789361      1.102666     -2.892027
    17   Atom        0.002411     -0.000520     -0.001891
    18   Atom        0.001384     -0.000716     -0.000668
    19   Atom        0.001668     -0.000790     -0.000878
    20   Atom        0.002482     -0.001324     -0.001158
    21   Atom        0.005447     -0.002423     -0.003024
    22   Atom        0.001934     -0.001110     -0.000824
    23   Atom        0.002096     -0.001485     -0.000611
    24   Atom        0.001564     -0.001922      0.000358
    25   Atom        0.008895     -0.004025     -0.004870
    26   Atom        0.010844     -0.003855     -0.006989
    27   Atom        0.001180     -0.000558     -0.000622
    28   Atom        0.084376     -0.006858     -0.077518
    29   Atom        0.010614      0.001352     -0.011967
    30   Atom        0.037728      0.024031     -0.061759
    31   Atom        0.001673      0.000151     -0.001825
    32   Atom        0.001143     -0.000827     -0.000317
    33   Atom       -0.012839     -0.014353      0.027192
    34   Atom        0.004972     -0.002432     -0.002540
    35   Atom        0.003518     -0.002606     -0.000912
    36   Atom        0.006798      0.000082     -0.006881
    37   Atom        0.001964     -0.000624     -0.001340
    38   Atom        0.004604     -0.003051     -0.001553
    39   Atom       -0.000600     -0.007616      0.008216
    40   Atom       -0.003600      0.016467     -0.012868
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.001576      0.004599      0.001251
     2   Atom        0.002134     -0.000787      0.000033
     3   Atom        0.000215     -0.000719     -0.000027
     4   Atom       -0.000546     -0.001200      0.000183
     5   Atom        0.000386     -0.000700     -0.000110
     6   Atom       -0.000032     -0.000033      0.000003
     7   Atom        0.001959      0.000094      0.000073
     8   Atom        0.002548      0.000478      0.000435
     9   Atom        0.001096      0.000527      0.000239
    10   Atom        0.001275     -0.000232     -0.000166
    11   Atom       -0.004014      0.008096      0.002349
    12   Atom       -0.139649      0.002066     -0.014637
    13   Atom        0.061122      0.094281      0.050989
    14   Atom        0.010615      0.006492      0.004841
    15   Atom        0.004109      0.006439      0.005147
    16   Atom       -1.541687      0.721917      2.051269
    17   Atom       -0.002230     -0.000902      0.000690
    18   Atom       -0.000677      0.000651     -0.000214
    19   Atom        0.000077      0.000309      0.000080
    20   Atom       -0.000512      0.000747     -0.000071
    21   Atom       -0.000225     -0.001564      0.000050
    22   Atom        0.000667     -0.001320     -0.000283
    23   Atom       -0.000060     -0.001733     -0.000003
    24   Atom       -0.000129     -0.002933      0.000018
    25   Atom       -0.000868      0.009419     -0.000260
    26   Atom       -0.000885      0.002482      0.001106
    27   Atom       -0.000404     -0.000075      0.000051
    28   Atom       -0.120789     -0.049830      0.034324
    29   Atom        0.002519      0.004911      0.000114
    30   Atom        0.111174      0.026896      0.026211
    31   Atom        0.002598      0.001267      0.001126
    32   Atom       -0.000192     -0.001018      0.000087
    33   Atom        0.007380     -0.019079     -0.019264
    34   Atom        0.003899     -0.003488     -0.001415
    35   Atom       -0.000276      0.003515      0.000400
    36   Atom       -0.005846      0.003586      0.000465
    37   Atom       -0.001650      0.000981     -0.000325
    38   Atom       -0.003163      0.004494     -0.001183
    39   Atom       -0.009596     -0.010338      0.007263
    40   Atom       -0.010438     -0.002046     -0.003111
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0078    -1.048    -0.374    -0.350 -0.2812 -0.3165  0.9060
     1 C(13)  Bbb    -0.0024    -0.320    -0.114    -0.107 -0.0023  0.9443  0.3291
              Bcc     0.0102     1.369     0.488     0.457  0.9596 -0.0905  0.2663
 
              Baa    -0.0031    -0.412    -0.147    -0.137 -0.2611  0.7750 -0.5754
     2 C(13)  Bbb    -0.0026    -0.345    -0.123    -0.115 -0.0782  0.5772  0.8129
              Bcc     0.0056     0.757     0.270     0.252  0.9621  0.2573 -0.0902
 
              Baa    -0.0014    -0.185    -0.066    -0.062 -0.0731  0.9931 -0.0917
     3 C(13)  Bbb    -0.0012    -0.165    -0.059    -0.055  0.1848  0.1038  0.9773
              Bcc     0.0026     0.350     0.125     0.117  0.9801  0.0545 -0.1911
 
              Baa    -0.0015    -0.787    -0.281    -0.262  0.1821 -0.5186  0.8354
     4 H(1)   Bbb    -0.0014    -0.768    -0.274    -0.256  0.2613  0.8446  0.4674
              Bcc     0.0029     1.555     0.555     0.519  0.9479 -0.1331 -0.2893
 
              Baa    -0.0009    -0.467    -0.167    -0.156  0.3173 -0.6111  0.7252
     5 H(1)   Bbb    -0.0009    -0.461    -0.164    -0.154  0.0600  0.7761  0.6278
              Bcc     0.0017     0.928     0.331     0.310  0.9464  0.1557 -0.2829
 
              Baa    -0.0009    -0.500    -0.178    -0.167  0.0070 -0.3415  0.9399
     6 H(1)   Bbb    -0.0009    -0.495    -0.177    -0.165  0.0148  0.9398  0.3413
              Bcc     0.0019     0.995     0.355     0.332  0.9999 -0.0116 -0.0117
 
              Baa    -0.0016    -0.210    -0.075    -0.070 -0.4224  0.7920 -0.4408
     7 C(13)  Bbb    -0.0015    -0.204    -0.073    -0.068 -0.2324  0.3754  0.8972
              Bcc     0.0031     0.414     0.148     0.138  0.8761  0.4814  0.0255
 
              Baa    -0.0017    -0.930    -0.332    -0.310  0.6157 -0.5375 -0.5762
     8 H(1)   Bbb    -0.0017    -0.911    -0.325    -0.304  0.3276 -0.4904  0.8076
              Bcc     0.0035     1.841     0.657     0.614  0.7166  0.6860  0.1259
 
              Baa    -0.0010    -0.543    -0.194    -0.181 -0.1534 -0.1304  0.9795
     9 H(1)   Bbb    -0.0010    -0.538    -0.192    -0.180 -0.4207  0.9055  0.0547
              Bcc     0.0020     1.081     0.386     0.361  0.8941  0.4037  0.1938
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.4371  0.7658  0.4716
    10 H(1)   Bbb    -0.0009    -0.493    -0.176    -0.164  0.3327 -0.3495  0.8759
              Bcc     0.0019     1.003     0.358     0.335  0.8356  0.5398 -0.1020
 
              Baa    -0.0153    -2.054    -0.733    -0.685 -0.3257 -0.2034  0.9233
    11 C(13)  Bbb     0.0017     0.224     0.080     0.075  0.1857  0.9438  0.2734
              Bcc     0.0136     1.830     0.653     0.610  0.9271 -0.2605  0.2696
 
              Baa    -0.1038     7.514     2.681     2.506  0.7030  0.5673  0.4288
    12 O(17)  Bbb    -0.0850     6.150     2.194     2.051 -0.3655 -0.2290  0.9022
              Bcc     0.1888   -13.664    -4.876    -4.558 -0.6100  0.7910 -0.0464
 
              Baa    -0.0755    -2.913    -1.039    -0.972 -0.5773 -0.1602  0.8007
    13 N(14)  Bbb    -0.0741    -2.860    -1.020    -0.954 -0.4029  0.9088 -0.1087
              Bcc     0.1497     5.772     2.060     1.925  0.7102  0.3854  0.5892
 
              Baa    -0.0126    -6.709    -2.394    -2.238 -0.6496  0.1412  0.7471
    14 H(1)   Bbb    -0.0060    -3.202    -1.143    -1.068  0.5787 -0.5454  0.6063
              Bcc     0.0186     9.911     3.536     3.306  0.4931  0.8262  0.2726
 
              Baa    -0.0124    -6.598    -2.354    -2.201 -0.4357  0.8976 -0.0666
    15 H(1)   Bbb    -0.0058    -3.073    -1.096    -1.025  0.8491  0.3854 -0.3611
              Bcc     0.0181     9.670     3.451     3.226  0.2985  0.2139  0.9301
 
              Baa    -4.0425  -572.343  -204.226  -190.913 -0.2195 -0.4173  0.8818
    16 Cu(63) Bbb     0.9076   128.505    45.854    42.865  0.6700  0.5926  0.4472
              Bcc     3.1349   443.837   158.372   148.048  0.7092 -0.6890 -0.1495
 
              Baa    -0.0022    -1.162    -0.415    -0.388 -0.0144 -0.4005  0.9162
    17 H(1)   Bbb    -0.0017    -0.883    -0.315    -0.295  0.5089  0.7858  0.3515
              Bcc     0.0038     2.045     0.730     0.682  0.8607 -0.4713 -0.1924
 
              Baa    -0.0009    -0.492    -0.176    -0.164  0.1883  0.9338  0.3041
    18 H(1)   Bbb    -0.0009    -0.455    -0.162    -0.152 -0.3355 -0.2299  0.9135
              Bcc     0.0018     0.947     0.338     0.316  0.9230 -0.2741  0.2701
 
              Baa    -0.0009    -0.505    -0.180    -0.169 -0.0948 -0.4158  0.9045
    19 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135 -0.0810  0.9088  0.4093
              Bcc     0.0017     0.911     0.325     0.304  0.9922  0.0344  0.1198
 
              Baa    -0.0014    -0.188    -0.067    -0.063  0.1770  0.9464 -0.2704
    20 C(13)  Bbb    -0.0013    -0.174    -0.062    -0.058 -0.1463  0.2969  0.9436
              Bcc     0.0027     0.362     0.129     0.121  0.9733 -0.1274  0.1910
 
              Baa    -0.0033    -0.443    -0.158    -0.148  0.1757 -0.0106  0.9844
    21 C(13)  Bbb    -0.0024    -0.326    -0.116    -0.109  0.0296  0.9995  0.0055
              Bcc     0.0057     0.769     0.274     0.257  0.9840 -0.0282 -0.1759
 
              Baa    -0.0014    -0.724    -0.258    -0.241  0.3464  0.1297  0.9291
    22 H(1)   Bbb    -0.0012    -0.667    -0.238    -0.222 -0.2253  0.9729 -0.0518
              Bcc     0.0026     1.390     0.496     0.464  0.9106  0.1914 -0.3663
 
              Baa    -0.0015    -0.202    -0.072    -0.067  0.2380  0.8528  0.4648
    23 C(13)  Bbb    -0.0014    -0.193    -0.069    -0.064  0.3683 -0.5220  0.7693
              Bcc     0.0029     0.395     0.141     0.132  0.8987 -0.0119 -0.4384
 
              Baa    -0.0021    -1.102    -0.393    -0.368  0.5765  0.4305  0.6945
    24 H(1)   Bbb    -0.0019    -1.009    -0.360    -0.337 -0.2587  0.9024 -0.3446
              Bcc     0.0040     2.112     0.753     0.704  0.7751 -0.0189 -0.6316
 
              Baa    -0.0097     0.699     0.249     0.233 -0.4536 -0.0287  0.8908
    25 O(17)  Bbb    -0.0041     0.294     0.105     0.098  0.0317  0.9983  0.0483
              Bcc     0.0137    -0.993    -0.354    -0.331  0.8907 -0.0502  0.4519
 
              Baa    -0.0077    -1.035    -0.369    -0.345 -0.1405 -0.3024  0.9428
    26 C(13)  Bbb    -0.0035    -0.470    -0.168    -0.157  0.0057  0.9519  0.3062
              Bcc     0.0112     1.505     0.537     0.502  0.9901 -0.0484  0.1320
 
              Baa    -0.0007    -0.358    -0.128    -0.120  0.1492  0.7923 -0.5917
    27 H(1)   Bbb    -0.0006    -0.321    -0.114    -0.107  0.1633  0.5704  0.8050
              Bcc     0.0013     0.679     0.242     0.227  0.9752 -0.2167 -0.0443
 
              Baa    -0.0916    -3.534    -1.261    -1.179  0.2299 -0.0656  0.9710
    28 N(14)  Bbb    -0.0903    -3.485    -1.243    -1.162  0.5525  0.8301 -0.0748
              Bcc     0.1820     7.019     2.504     2.341  0.8011 -0.5537 -0.2271
 
              Baa    -0.0130    -1.744    -0.622    -0.582 -0.2064  0.0285  0.9780
    29 C(13)  Bbb     0.0008     0.106     0.038     0.035 -0.2132  0.9743 -0.0733
              Bcc     0.0122     1.638     0.585     0.546  0.9550  0.2236  0.1951
 
              Baa    -0.0805     5.828     2.080     1.944 -0.6774  0.7336 -0.0538
    30 O(17)  Bbb    -0.0684     4.950     1.766     1.651 -0.1650 -0.0803  0.9830
              Bcc     0.1490   -10.778    -3.846    -3.595  0.7169  0.6748  0.1754
 
              Baa    -0.0023    -1.249    -0.446    -0.417 -0.0662 -0.3529  0.9333
    31 H(1)   Bbb    -0.0018    -0.939    -0.335    -0.313 -0.6398  0.7328  0.2317
              Bcc     0.0041     2.188     0.781     0.730  0.7657  0.5818  0.2743
 
              Baa    -0.0009    -0.455    -0.162    -0.152  0.3372  0.7900  0.5119
    32 H(1)   Bbb    -0.0008    -0.444    -0.158    -0.148  0.3165 -0.6073  0.7287
              Bcc     0.0017     0.898     0.321     0.300  0.8866 -0.0837 -0.4549
 
              Baa    -0.0219    -1.147    -0.409    -0.383  0.0576  0.9216  0.3839
    33 Cl(35) Bbb    -0.0204    -1.069    -0.381    -0.356  0.9359 -0.1837  0.3007
              Bcc     0.0423     2.216     0.791     0.739 -0.3476 -0.3419  0.8730
 
              Baa    -0.0041    -2.202    -0.786    -0.735 -0.4644  0.8443 -0.2675
    34 H(1)   Bbb    -0.0039    -2.061    -0.736    -0.688  0.1852  0.3880  0.9029
              Bcc     0.0080     4.264     1.521     1.422  0.8661  0.3697 -0.3365
 
              Baa    -0.0032    -1.722    -0.614    -0.574 -0.3843 -0.6142  0.6892
    35 H(1)   Bbb    -0.0022    -1.190    -0.425    -0.397 -0.2924  0.7891  0.5402
              Bcc     0.0055     2.912     1.039     0.971  0.8757 -0.0061  0.4828
 
              Baa    -0.0083     0.600     0.214     0.200 -0.3217 -0.2748  0.9061
    36 O(17)  Bbb    -0.0024     0.171     0.061     0.057  0.3820  0.8379  0.3898
              Bcc     0.0107    -0.771    -0.275    -0.257  0.8664 -0.4715  0.1646
 
              Baa    -0.0017    -0.885    -0.316    -0.295 -0.3946 -0.3647  0.8434
    37 H(1)   Bbb    -0.0014    -0.720    -0.257    -0.240  0.2701  0.8313  0.4858
              Bcc     0.0030     1.605     0.573     0.535  0.8782 -0.4195  0.2295
 
              Baa    -0.0044    -2.353    -0.840    -0.785  0.4910  0.7349 -0.4678
    38 H(1)   Bbb    -0.0036    -1.910    -0.681    -0.637 -0.1851  0.6127  0.7683
              Bcc     0.0080     4.263     1.521     1.422  0.8513 -0.2906  0.4369
 
              Baa    -0.0143    -7.643    -2.727    -2.550  0.5720  0.8203 -0.0020
    39 H(1)   Bbb    -0.0055    -2.943    -1.050    -0.982  0.6044 -0.4198  0.6771
              Bcc     0.0198    10.586     3.777     3.531 -0.5546  0.3885  0.7359
 
              Baa    -0.0145    -7.727    -2.757    -2.577  0.3783  0.2180  0.8997
    40 H(1)   Bbb    -0.0066    -3.498    -1.248    -1.167  0.8418  0.3232 -0.4323
              Bcc     0.0210    11.225     4.005     3.744 -0.3850  0.9209 -0.0612
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 20 22:54:00 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-3.79447101D-01-1.08571014D+00-5.33027253D+00
 Polarizability= 2.47164538D+02-1.90111202D+00 2.06414492D+02
                 5.22943738D+00 8.70389951D-01 1.99006853D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.4893   -9.6931   -2.3700   -0.0043   -0.0030    0.0035
 Low frequencies ---   19.9542   21.8431   42.0058
 Diagonal vibrational polarizability:
      497.9942589     283.0010485     170.4667322
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     17.4592                20.6904                41.7557
 Red. masses --      4.0727                 3.7260                 6.0680
 Frc consts  --      0.0007                 0.0009                 0.0062
 IR Inten    --      1.3820                 2.5629                 8.4471
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.00    -0.03   0.01   0.03     0.02  -0.01  -0.02
     2   6     0.03  -0.07  -0.03     0.04   0.04   0.11     0.09  -0.07  -0.02
     3   6     0.06  -0.12   0.11    -0.02   0.02   0.02     0.05  -0.15   0.01
     4   1     0.08  -0.16   0.16    -0.08   0.08  -0.05     0.01  -0.14   0.02
     5   1     0.11  -0.19   0.09     0.01   0.05   0.07     0.10  -0.19   0.01
     6   1     0.01  -0.07   0.17    -0.02  -0.09  -0.02     0.02  -0.18   0.03
     7   6     0.01  -0.02  -0.12     0.14  -0.05   0.25     0.16  -0.09  -0.03
     8   1    -0.01   0.03  -0.24     0.19  -0.07   0.38     0.20  -0.05  -0.02
     9   1    -0.05   0.05  -0.06     0.18  -0.20   0.19     0.16  -0.13  -0.04
    10   1     0.06  -0.10  -0.15     0.12   0.03   0.30     0.19  -0.12  -0.04
    11   6    -0.04   0.00   0.07    -0.02   0.02  -0.02    -0.02   0.00  -0.01
    12   8    -0.04   0.01   0.05    -0.01   0.03  -0.05    -0.01   0.03  -0.05
    13   7    -0.01   0.07  -0.07    -0.04   0.02  -0.03     0.04   0.05  -0.07
    14   1     0.02   0.05  -0.13    -0.03   0.02  -0.07     0.07   0.04  -0.14
    15   1    -0.02   0.13  -0.06    -0.07   0.06  -0.04     0.04   0.13  -0.06
    16  29    -0.01   0.04  -0.03    -0.01   0.02  -0.07     0.00   0.04  -0.01
    17   1    -0.03  -0.08   0.14     0.00   0.02  -0.04    -0.08  -0.02  -0.14
    18   1    -0.13  -0.04   0.19    -0.11  -0.11   0.07     0.04  -0.16  -0.18
    19   1    -0.03  -0.08   0.13    -0.05  -0.08   0.17     0.02  -0.12  -0.10
    20   6    -0.05  -0.09   0.17    -0.05  -0.07   0.10    -0.01  -0.10  -0.15
    21   6    -0.01  -0.08   0.10     0.00   0.00   0.02    -0.06  -0.04  -0.08
    22   1     0.15  -0.15   0.02     0.10   0.05   0.14    -0.12   0.04   0.03
    23   6     0.10  -0.15   0.06     0.10   0.06   0.07    -0.13   0.05  -0.03
    24   1     0.14  -0.14   0.02     0.13   0.11   0.02    -0.16   0.09   0.01
    25   8     0.02   0.03  -0.09    -0.04  -0.05   0.10     0.03  -0.15   0.19
    26   6    -0.03   0.02   0.00    -0.04  -0.02  -0.03    -0.01  -0.07   0.02
    27   1    -0.04  -0.15   0.24    -0.02  -0.05   0.13    -0.04  -0.07  -0.23
    28   7    -0.02   0.04  -0.04    -0.01   0.04  -0.12    -0.04  -0.03   0.05
    29   6     0.00   0.03  -0.07    -0.03  -0.03   0.03     0.03  -0.08   0.08
    30   8     0.01   0.05  -0.09    -0.02  -0.01   0.01     0.06  -0.02   0.02
    31   1     0.03   0.04  -0.13    -0.04  -0.06   0.13     0.07  -0.14   0.21
    32   1     0.12  -0.22   0.13     0.12   0.07   0.10    -0.16   0.09  -0.11
    33  17     0.05   0.05  -0.03     0.04  -0.04  -0.07    -0.07   0.22   0.03
    34   1     0.07  -0.14  -0.08     0.06   0.17   0.12     0.12  -0.04  -0.04
    35   1    -0.04   0.06   0.01    -0.10  -0.03   0.07     0.00  -0.01  -0.01
    36   8    -0.08  -0.02   0.16    -0.02   0.02  -0.02    -0.07  -0.04   0.05
    37   1    -0.09  -0.02   0.17    -0.03   0.01   0.00    -0.07  -0.07   0.08
    38   1    -0.11   0.06   0.03    -0.10  -0.06  -0.05     0.04  -0.12  -0.01
    39   1     0.00   0.07  -0.04     0.02   0.12  -0.12    -0.05  -0.07   0.05
    40   1    -0.03   0.03  -0.07    -0.02   0.01  -0.20    -0.08  -0.02   0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --     42.9270                58.9055                72.5637
 Red. masses --      3.2103                 8.3744                 3.8758
 Frc consts  --      0.0035                 0.0171                 0.0120
 IR Inten    --      3.7800                23.0329                 5.7123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04   0.02    -0.04  -0.02  -0.03     0.00   0.05  -0.05
     2   6     0.00  -0.03   0.03    -0.11   0.00  -0.07     0.07   0.03  -0.01
     3   6     0.13   0.05   0.21    -0.11   0.04  -0.11     0.09   0.03   0.05
     4   1     0.27  -0.02   0.24    -0.10   0.02  -0.09     0.12   0.03   0.04
     5   1     0.16   0.05   0.23    -0.16   0.05  -0.14     0.14   0.02   0.08
     6   1     0.06   0.16   0.31    -0.06   0.07  -0.14     0.05   0.02   0.09
     7   6    -0.19   0.07  -0.03    -0.15   0.02  -0.11     0.05   0.03   0.02
     8   1    -0.30   0.07  -0.26    -0.16   0.01  -0.11     0.04   0.03  -0.01
     9   1    -0.33   0.22   0.12    -0.12   0.07  -0.12     0.02   0.02   0.04
    10   1    -0.09   0.01  -0.01    -0.18   0.02  -0.13     0.09   0.03   0.04
    11   6     0.01  -0.03  -0.03    -0.03  -0.03  -0.01     0.02   0.03  -0.01
    12   8     0.03   0.00  -0.10    -0.05  -0.07   0.06     0.01  -0.02   0.02
    13   7    -0.01  -0.06   0.03    -0.04  -0.06   0.03    -0.01   0.06  -0.13
    14   1    -0.01  -0.05   0.11    -0.06  -0.05   0.07    -0.03   0.04  -0.24
    15   1    -0.03  -0.14   0.02    -0.02  -0.10   0.03    -0.01   0.16  -0.11
    16  29     0.02  -0.01  -0.06    -0.03  -0.04   0.02    -0.02  -0.04  -0.03
    17   1     0.05   0.04  -0.03    -0.04   0.06  -0.15     0.04  -0.04   0.19
    18   1     0.02  -0.01   0.00    -0.10  -0.21  -0.06     0.08   0.34   0.09
    19   1     0.00   0.02   0.06    -0.06  -0.13   0.16    -0.02   0.25  -0.19
    20   6     0.02   0.03   0.02    -0.05  -0.09   0.02     0.01   0.20  -0.01
    21   6     0.03   0.04   0.01    -0.02   0.03  -0.04    -0.03   0.00   0.07
    22   1     0.01   0.08   0.08     0.08   0.13   0.17    -0.29  -0.07  -0.14
    23   6     0.03   0.08   0.04     0.05   0.16   0.05    -0.16  -0.12  -0.02
    24   1     0.04   0.09   0.02     0.07   0.25   0.02    -0.17  -0.29   0.00
    25   8    -0.03  -0.02   0.10    -0.05  -0.07   0.13    -0.09  -0.01   0.12
    26   6     0.01  -0.01   0.01    -0.04  -0.02  -0.04    -0.03  -0.01   0.07
    27   1     0.03   0.06   0.02    -0.03  -0.03   0.00    -0.01   0.14   0.02
    28   7     0.03  -0.01  -0.02    -0.03   0.01  -0.09    -0.02  -0.05   0.07
    29   6    -0.01  -0.02   0.04    -0.03  -0.02   0.00    -0.05  -0.01   0.03
    30   8     0.00  -0.02   0.00     0.00   0.01  -0.08    -0.03   0.00  -0.08
    31   1    -0.04  -0.03   0.12    -0.04  -0.07   0.14    -0.10   0.00   0.08
    32   1     0.05   0.12   0.03     0.06   0.19   0.03    -0.12  -0.08   0.00
    33  17    -0.03   0.03  -0.04     0.34   0.14   0.10     0.10  -0.03  -0.01
    34   1     0.05  -0.15  -0.05    -0.16  -0.04  -0.04     0.11   0.04  -0.05
    35   1     0.00  -0.05   0.01     0.01  -0.01  -0.06    -0.05   0.06  -0.02
    36   8    -0.02  -0.05  -0.01     0.01  -0.01  -0.06     0.05   0.06   0.00
    37   1    -0.04  -0.08   0.05     0.03   0.02  -0.11     0.04   0.09  -0.02
    38   1     0.01  -0.04  -0.01    -0.06  -0.06  -0.06    -0.02   0.01   0.08
    39   1     0.05  -0.01  -0.02    -0.02   0.10  -0.09     0.00  -0.12   0.08
    40   1     0.02  -0.01  -0.02     0.00  -0.02  -0.17    -0.03  -0.03   0.13
                      7                      8                      9
                      A                      A                      A
 Frequencies --     81.5890                85.6177               109.0977
 Red. masses --      4.8709                 5.7622                 3.3608
 Frc consts  --      0.0191                 0.0249                 0.0236
 IR Inten    --      3.4735                 2.5989                 7.6192
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.02  -0.08     0.00  -0.05   0.05     0.00   0.00   0.01
     2   6     0.12  -0.02  -0.02    -0.07  -0.04   0.01    -0.01   0.00   0.01
     3   6     0.21   0.00   0.12    -0.09  -0.03  -0.04    -0.02   0.00  -0.01
     4   1     0.30  -0.01   0.08    -0.10  -0.03  -0.02    -0.03   0.00  -0.01
     5   1     0.28   0.01   0.18    -0.12  -0.03  -0.07    -0.02   0.00  -0.01
     6   1     0.12   0.03   0.21    -0.06  -0.02  -0.07    -0.01   0.00  -0.02
     7   6     0.04   0.00   0.00    -0.07  -0.02  -0.03     0.00   0.00   0.01
     8   1    -0.02   0.03  -0.16    -0.07  -0.01  -0.06     0.00  -0.01   0.02
     9   1    -0.09   0.03   0.12    -0.06   0.00  -0.03     0.01  -0.01   0.00
    10   1     0.16  -0.04   0.05    -0.07  -0.05  -0.05    -0.01   0.00   0.01
    11   6    -0.02   0.00  -0.10    -0.05  -0.02  -0.03     0.01   0.00   0.00
    12   8    -0.08   0.01   0.02    -0.05   0.07  -0.07     0.02   0.00  -0.03
    13   7     0.07   0.04  -0.07     0.03  -0.05   0.15     0.00  -0.01   0.01
    14   1     0.08   0.02  -0.15     0.07  -0.02   0.33     0.00  -0.01   0.05
    15   1     0.11   0.12  -0.05     0.01  -0.21   0.13    -0.02  -0.05   0.00
    16  29    -0.05   0.03   0.08     0.03   0.15  -0.02     0.02   0.04  -0.03
    17   1    -0.13   0.01  -0.08    -0.03  -0.09   0.15    -0.12   0.04  -0.07
    18   1    -0.10  -0.20  -0.07     0.04   0.20   0.06     0.02  -0.32  -0.13
    19   1    -0.03  -0.16   0.05     0.06   0.08  -0.23    -0.03  -0.18   0.17
    20   6    -0.07  -0.13  -0.03     0.01   0.04  -0.04    -0.02  -0.14  -0.02
    21   6    -0.07  -0.02  -0.03    -0.03  -0.06   0.03    -0.05   0.01   0.02
    22   1     0.06   0.00   0.04    -0.16  -0.16  -0.18     0.06   0.08   0.18
    23   6    -0.03   0.03   0.00    -0.10  -0.20  -0.06    -0.08   0.13   0.09
    24   1    -0.04   0.13   0.01    -0.10  -0.32  -0.04    -0.14   0.29   0.16
    25   8     0.03   0.01  -0.08     0.06  -0.06   0.12    -0.01   0.04  -0.02
    26   6    -0.05   0.02  -0.01    -0.01  -0.01   0.03     0.00   0.01   0.10
    27   1    -0.09  -0.12  -0.05    -0.03  -0.08  -0.01    -0.03  -0.01  -0.13
    28   7    -0.06   0.06   0.00    -0.02   0.07   0.00    -0.02  -0.07   0.21
    29   6    -0.01   0.02   0.01     0.04  -0.01   0.08     0.00   0.03  -0.03
    30   8    -0.02   0.03   0.10     0.06   0.04   0.09     0.03   0.05  -0.16
    31   1     0.05   0.01  -0.05     0.09  -0.06   0.15     0.02   0.07  -0.13
    32   1    -0.07  -0.01  -0.03    -0.09  -0.21  -0.03    -0.17   0.10  -0.03
    33  17     0.05  -0.08   0.04     0.11  -0.10  -0.05     0.03  -0.08  -0.05
    34   1     0.20  -0.05  -0.10    -0.11  -0.05   0.04    -0.01   0.01   0.01
    35   1     0.02  -0.08  -0.07     0.07  -0.10   0.00     0.00   0.00   0.01
    36   8    -0.01  -0.01  -0.25    -0.11  -0.08  -0.06     0.00  -0.01   0.03
    37   1     0.04  -0.05  -0.30    -0.10  -0.15  -0.03    -0.01  -0.01   0.05
    38   1    -0.05   0.01  -0.02    -0.04  -0.03   0.02     0.08   0.09   0.13
    39   1    -0.08   0.10  -0.01     0.01   0.04   0.00    -0.02  -0.31   0.23
    40   1    -0.06   0.04  -0.04    -0.10   0.08   0.01    -0.08   0.01   0.43
                     10                     11                     12
                      A                      A                      A
 Frequencies --    136.2371               167.1469               175.7222
 Red. masses --     10.0364                 5.5854                 6.9126
 Frc consts  --      0.1098                 0.0919                 0.1258
 IR Inten    --      3.2010                 2.6400                 6.5423
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.06   0.00    -0.12  -0.01  -0.09     0.07  -0.07   0.01
     2   6    -0.01  -0.03   0.02    -0.06   0.02  -0.02     0.03  -0.03   0.01
     3   6     0.02   0.04   0.00    -0.04   0.05  -0.01     0.06   0.06  -0.06
     4   1     0.07   0.04  -0.02    -0.02   0.06  -0.04     0.10   0.02  -0.02
     5   1    -0.02   0.08   0.01    -0.03   0.08   0.02    -0.06   0.09  -0.11
     6   1     0.05   0.07  -0.02    -0.06   0.04   0.00     0.14   0.14  -0.11
     7   6    -0.06  -0.03   0.06    -0.11  -0.02   0.10    -0.03  -0.02   0.03
     8   1    -0.09  -0.05   0.04    -0.14  -0.03   0.06    -0.05  -0.08   0.08
     9   1    -0.09  -0.03   0.09    -0.20  -0.08   0.18     0.01  -0.01   0.00
    10   1    -0.04   0.00   0.10    -0.01   0.03   0.20    -0.09   0.04   0.03
    11   6    -0.01  -0.07   0.07    -0.11  -0.04  -0.02     0.11  -0.10   0.08
    12   8    -0.11  -0.14   0.31    -0.12  -0.10   0.04     0.08  -0.16   0.19
    13   7     0.00  -0.04  -0.01    -0.11   0.04  -0.18     0.04  -0.12  -0.01
    14   1     0.03  -0.04   0.01    -0.09   0.01  -0.32     0.05  -0.10   0.11
    15   1    -0.02  -0.05  -0.02    -0.11   0.18  -0.17    -0.02  -0.22  -0.04
    16  29     0.01   0.02   0.07    -0.03  -0.04  -0.02     0.04   0.00  -0.10
    17   1    -0.02  -0.01   0.01     0.02   0.00   0.05    -0.22   0.00   0.05
    18   1    -0.03   0.07   0.02     0.19  -0.02  -0.04    -0.16  -0.10  -0.01
    19   1     0.06   0.00  -0.10     0.20  -0.04  -0.10    -0.06  -0.12   0.01
    20   6     0.01  -0.01  -0.03     0.14  -0.04  -0.06    -0.13  -0.09   0.00
    21   6     0.01  -0.01  -0.03     0.07   0.00   0.03    -0.14   0.00   0.03
    22   1     0.04  -0.05  -0.09     0.13  -0.03   0.00    -0.07  -0.05  -0.02
    23   6     0.05  -0.06  -0.05     0.03  -0.02   0.01    -0.17  -0.04   0.01
    24   1     0.07  -0.08  -0.08    -0.01   0.05   0.08    -0.22   0.03   0.07
    25   8     0.03  -0.06   0.27     0.17   0.03  -0.01    -0.01   0.08  -0.04
    26   6     0.01   0.06  -0.04     0.10   0.04   0.08    -0.09   0.08   0.03
    27   1    -0.01  -0.10   0.01     0.07  -0.08  -0.12    -0.17  -0.14  -0.02
    28   7     0.00   0.12  -0.07     0.07   0.05   0.11    -0.05   0.10  -0.05
    29   6     0.08   0.07  -0.08     0.12   0.04   0.09    -0.06   0.09   0.07
    30   8     0.17   0.18  -0.41     0.11   0.03   0.18    -0.08   0.08   0.22
    31   1     0.08  -0.04   0.21     0.20   0.04   0.00     0.00   0.08   0.01
    32   1     0.07  -0.08  -0.01    -0.04  -0.08  -0.04    -0.25  -0.11  -0.05
    33  17    -0.14  -0.01  -0.08     0.03   0.04  -0.08    -0.01   0.07  -0.06
    34   1    -0.01  -0.03   0.02    -0.02   0.06  -0.05     0.00  -0.04   0.03
    35   1    -0.01  -0.05   0.01    -0.18   0.01  -0.05     0.07  -0.02   0.02
    36   8     0.09  -0.02  -0.13    -0.09  -0.01   0.02     0.20  -0.03   0.06
    37   1     0.15   0.03  -0.28    -0.07   0.04  -0.04     0.21   0.05  -0.02
    38   1    -0.03   0.05  -0.05     0.13   0.04   0.08    -0.15   0.06   0.03
    39   1    -0.03   0.26  -0.08     0.08   0.00   0.12     0.02   0.12  -0.04
    40   1     0.05   0.07  -0.20     0.07   0.06   0.15    -0.07   0.09  -0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    184.0531               201.9278               205.5222
 Red. masses --      6.5021                 2.3498                 3.1823
 Frc consts  --      0.1298                 0.0565                 0.0792
 IR Inten    --     17.2306                 5.9015                14.5239
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.04    -0.06   0.02   0.07     0.00  -0.02   0.00
     2   6     0.00  -0.01   0.02    -0.04  -0.04   0.04    -0.01  -0.01   0.00
     3   6    -0.01  -0.02   0.02    -0.06  -0.13   0.12     0.00   0.00   0.01
     4   1    -0.01  -0.02   0.02    -0.09  -0.03  -0.02     0.01   0.01  -0.01
     5   1     0.00  -0.03   0.03     0.13  -0.11   0.27     0.02   0.01   0.03
     6   1    -0.01  -0.03   0.02    -0.20  -0.29   0.19    -0.01  -0.01   0.02
     7   6     0.02   0.00  -0.01     0.01  -0.01  -0.08    -0.02   0.00  -0.01
     8   1     0.01   0.05  -0.11     0.09  -0.13   0.26     0.00  -0.08   0.15
     9   1    -0.05   0.01   0.05     0.34   0.03  -0.37     0.11   0.00  -0.12
    10   1     0.10  -0.07   0.00    -0.35   0.08  -0.25    -0.17   0.07  -0.05
    11   6    -0.06   0.02   0.08     0.01   0.03   0.01     0.02  -0.01  -0.01
    12   8    -0.17  -0.01   0.33     0.03   0.01  -0.01     0.04  -0.01  -0.05
    13   7     0.02   0.05   0.06    -0.07   0.00   0.03    -0.01  -0.02  -0.01
    14   1     0.06   0.07   0.15    -0.08   0.00   0.03    -0.01  -0.02  -0.03
    15   1    -0.01  -0.02   0.05    -0.09   0.00   0.02    -0.01   0.00  -0.01
    16  29     0.03   0.07  -0.09    -0.01  -0.02  -0.01    -0.01  -0.01   0.05
    17   1     0.18  -0.01  -0.03    -0.02   0.00   0.02     0.04   0.02   0.00
    18   1     0.09   0.08   0.04     0.04  -0.04  -0.03    -0.11   0.28   0.18
    19   1    -0.06   0.13   0.07     0.03  -0.03  -0.01     0.02   0.12  -0.12
    20   6     0.04   0.11   0.05     0.02  -0.02  -0.02    -0.05   0.10   0.07
    21   6     0.06   0.00   0.02     0.00   0.00   0.00    -0.04   0.02   0.05
    22   1    -0.15   0.11   0.12     0.08  -0.03  -0.02    -0.41   0.17   0.16
    23   6     0.01   0.09   0.06     0.01  -0.02  -0.01    -0.13   0.12   0.10
    24   1     0.05  -0.02   0.02    -0.02   0.03   0.03    -0.06  -0.08   0.02
    25   8    -0.01  -0.09  -0.14     0.01   0.03   0.02     0.14  -0.12  -0.12
    26   6     0.01  -0.13   0.01     0.02   0.02   0.01    -0.06  -0.05   0.03
    27   1     0.10   0.20   0.05     0.01  -0.02  -0.04    -0.07  -0.08   0.17
    28   7     0.01  -0.15   0.03     0.01   0.02   0.02    -0.05   0.02  -0.04
    29   6    -0.01  -0.14  -0.01     0.01   0.03   0.02     0.04  -0.04  -0.01
    30   8    -0.03  -0.15   0.04     0.00   0.01   0.03     0.09   0.04  -0.02
    31   1    -0.02  -0.08  -0.17     0.00   0.03   0.03     0.24  -0.08  -0.17
    32   1     0.10   0.24   0.08    -0.04  -0.07  -0.03     0.03   0.37   0.14
    33  17    -0.01   0.04  -0.02     0.01   0.01  -0.03     0.01   0.02  -0.08
    34   1     0.00  -0.01   0.02    -0.03  -0.08   0.03    -0.01  -0.02   0.01
    35   1     0.03   0.00   0.02    -0.07   0.03   0.08    -0.01  -0.01   0.01
    36   8     0.00   0.04  -0.17     0.10   0.09  -0.12     0.02  -0.01   0.02
    37   1     0.08   0.03  -0.32     0.06   0.11  -0.07     0.00  -0.01   0.05
    38   1     0.05  -0.12   0.01     0.02   0.03   0.02    -0.11  -0.08   0.02
    39   1     0.03  -0.33   0.05     0.02   0.01   0.02    -0.04   0.13  -0.05
    40   1    -0.09  -0.08   0.19     0.02   0.02   0.02    -0.05  -0.02  -0.15
                     16                     17                     18
                      A                      A                      A
 Frequencies --    212.3085               224.9121               239.7129
 Red. masses --      1.4010                 5.9110                 1.3567
 Frc consts  --      0.0372                 0.1762                 0.0459
 IR Inten    --      3.6198                66.1581                 9.3604
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.02     0.06   0.01   0.05    -0.01   0.00  -0.01
     2   6    -0.02  -0.01   0.01     0.03   0.02   0.02    -0.01   0.00   0.00
     3   6    -0.06  -0.08   0.00     0.01   0.03  -0.02    -0.01  -0.01   0.00
     4   1    -0.11  -0.08   0.04     0.01  -0.02   0.07    -0.01   0.01  -0.02
     5   1    -0.06  -0.12  -0.03    -0.08   0.00  -0.11     0.01   0.00   0.03
     6   1    -0.05  -0.09  -0.01     0.09   0.11  -0.06    -0.03  -0.03   0.01
     7   6     0.01  -0.03   0.01     0.04   0.03  -0.02    -0.02   0.00   0.01
     8   1    -0.05   0.20  -0.48     0.04   0.09  -0.11    -0.02  -0.01   0.02
     9   1    -0.39  -0.04   0.37    -0.02   0.05   0.04    -0.01  -0.01   0.00
    10   1     0.49  -0.26   0.14     0.12  -0.04  -0.02    -0.02   0.01   0.01
    11   6     0.02   0.02   0.00     0.00   0.03   0.02    -0.01   0.00  -0.01
    12   8     0.04   0.00  -0.03    -0.02   0.09   0.03     0.00  -0.01  -0.01
    13   7    -0.03   0.00   0.02     0.06   0.01   0.10    -0.01   0.01  -0.02
    14   1    -0.04   0.01   0.06     0.06   0.02   0.13    -0.01   0.00  -0.05
    15   1    -0.04  -0.03   0.02     0.08  -0.03   0.10    -0.01   0.04  -0.02
    16  29     0.00  -0.01   0.00    -0.01  -0.05   0.11     0.01   0.00  -0.01
    17   1    -0.01   0.00   0.01     0.01  -0.03   0.03     0.04  -0.02   0.05
    18   1    -0.01   0.02   0.02     0.15  -0.34  -0.19     0.18  -0.35  -0.20
    19   1     0.01   0.00  -0.02    -0.21  -0.03   0.32    -0.30   0.02   0.43
    20   6    -0.01   0.00   0.00     0.01  -0.01  -0.01     0.00   0.05   0.03
    21   6    -0.01   0.00   0.01     0.01  -0.02   0.01     0.00  -0.01   0.03
    22   1    -0.03   0.01   0.01     0.17  -0.09  -0.04     0.06  -0.05   0.00
    23   6    -0.02   0.01   0.01    -0.02  -0.06  -0.01    -0.07  -0.02   0.02
    24   1    -0.02   0.00   0.01    -0.10   0.09   0.09    -0.16   0.08   0.13
    25   8     0.02   0.00   0.00    -0.09   0.05   0.01     0.03  -0.01  -0.02
    26   6    -0.01   0.01   0.01     0.01  -0.02   0.01     0.00  -0.02   0.02
    27   1    -0.02  -0.03   0.01     0.10   0.36  -0.16     0.12   0.52  -0.16
    28   7     0.00   0.01  -0.01     0.03  -0.04   0.00     0.01   0.04  -0.06
    29   6     0.01   0.01   0.00    -0.04  -0.01   0.01     0.03  -0.01   0.00
    30   8     0.01   0.01   0.00    -0.07  -0.06   0.03     0.03   0.00  -0.02
    31   1     0.03   0.00  -0.01    -0.16   0.04   0.01     0.04   0.00  -0.05
    32   1    -0.01   0.02   0.01    -0.16  -0.20  -0.11    -0.20  -0.11  -0.10
    33  17     0.00   0.00  -0.01     0.05   0.09  -0.28    -0.01  -0.01   0.04
    34   1    -0.01   0.00   0.00     0.00   0.01   0.04     0.00   0.00  -0.01
    35   1    -0.02   0.02   0.02     0.09  -0.01   0.02    -0.02   0.00   0.00
    36   8     0.07   0.07  -0.03    -0.07  -0.03  -0.01     0.00   0.00   0.00
    37   1     0.05   0.10  -0.01    -0.04  -0.11  -0.02    -0.01   0.01   0.00
    38   1    -0.02   0.00   0.01     0.01  -0.01   0.01    -0.06  -0.04   0.01
    39   1     0.00   0.03  -0.01     0.03  -0.01   0.00     0.03   0.15  -0.06
    40   1     0.00   0.00  -0.02     0.05  -0.05  -0.03     0.02   0.00  -0.17
                     19                     20                     21
                      A                      A                      A
 Frequencies --    253.4624               256.1764               267.4780
 Red. masses --      1.2380                 2.3769                 1.3404
 Frc consts  --      0.0469                 0.0919                 0.0565
 IR Inten    --      5.1363                23.0914                 8.6796
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01     0.00  -0.02  -0.01    -0.01  -0.02   0.07
     2   6     0.01   0.01   0.01     0.00  -0.03  -0.01     0.01  -0.05   0.05
     3   6     0.00   0.01   0.00     0.02   0.00  -0.01     0.03   0.01  -0.01
     4   1     0.00  -0.01   0.03     0.04  -0.02   0.01     0.12  -0.24   0.39
     5   1    -0.02   0.00  -0.03    -0.02   0.00  -0.03    -0.37  -0.09  -0.40
     6   1     0.02   0.03  -0.01     0.04   0.04  -0.02     0.34   0.48  -0.14
     7   6     0.02   0.01  -0.01    -0.02  -0.03   0.01     0.01  -0.03  -0.02
     8   1     0.02   0.03  -0.02    -0.02  -0.05   0.04     0.03  -0.03   0.02
     9   1     0.02   0.02  -0.01    -0.01  -0.04   0.00     0.07   0.01  -0.06
    10   1     0.02   0.00  -0.02    -0.03   0.00   0.02    -0.05  -0.04  -0.07
    11   6    -0.01   0.01   0.00     0.03  -0.03   0.00    -0.01   0.01   0.02
    12   8    -0.02   0.02   0.01     0.05  -0.04  -0.02     0.01   0.02  -0.02
    13   7     0.01   0.01   0.02    -0.01  -0.03  -0.03    -0.01   0.02  -0.01
    14   1     0.01   0.01   0.03    -0.01  -0.03   0.00     0.01   0.01  -0.07
    15   1     0.01   0.00   0.02    -0.02  -0.05  -0.03    -0.04   0.09  -0.01
    16  29     0.00  -0.02  -0.01    -0.05   0.04   0.01    -0.03   0.00  -0.01
    17   1    -0.01   0.00   0.04     0.05   0.02  -0.03     0.01   0.00   0.01
    18   1     0.01   0.25   0.12    -0.07   0.10   0.02     0.06  -0.04  -0.03
    19   1     0.19   0.04  -0.27    -0.18   0.14   0.07     0.02  -0.01   0.01
    20   6     0.04   0.01  -0.02    -0.06   0.12   0.04     0.03  -0.01  -0.01
    21   6     0.00   0.00   0.04     0.00   0.03  -0.05     0.01   0.00   0.01
    22   1     0.42  -0.08   0.09     0.56  -0.10  -0.06    -0.05   0.01   0.01
    23   6    -0.03   0.02   0.05     0.12  -0.01  -0.06     0.00   0.00   0.01
    24   1    -0.21   0.42   0.26     0.02   0.35   0.05     0.02  -0.05  -0.01
    25   8     0.00  -0.01  -0.01     0.04  -0.09   0.00     0.01   0.00   0.00
    26   6    -0.01  -0.01   0.03    -0.02  -0.01  -0.05     0.01   0.00   0.01
    27   1    -0.05  -0.23   0.04     0.02   0.22   0.09     0.02   0.02  -0.04
    28   7     0.02   0.01  -0.04    -0.07  -0.05   0.07     0.01   0.01   0.00
    29   6    -0.01  -0.01   0.00     0.00  -0.03  -0.01     0.01   0.00   0.00
    30   8     0.00  -0.01  -0.03     0.02   0.02   0.04     0.01   0.00  -0.01
    31   1     0.02   0.00  -0.04     0.08  -0.09   0.05     0.02   0.01  -0.01
    32   1    -0.34  -0.25  -0.20    -0.10  -0.32  -0.17     0.03   0.04   0.03
    33  17     0.00   0.00   0.01     0.01   0.00  -0.02     0.00   0.00   0.01
    34   1     0.00   0.01   0.01     0.01  -0.03  -0.01    -0.02  -0.09   0.07
    35   1     0.02   0.00   0.01    -0.02   0.00   0.00    -0.06  -0.02   0.11
    36   8    -0.03  -0.01  -0.01     0.08   0.01   0.03     0.02   0.02  -0.04
    37   1    -0.02  -0.03  -0.02     0.05   0.06   0.04     0.00   0.01   0.00
    38   1    -0.06  -0.02   0.02     0.06   0.00  -0.05     0.00   0.00   0.01
    39   1     0.05   0.10  -0.05    -0.12  -0.21   0.07     0.01   0.03   0.00
    40   1     0.03  -0.02  -0.13    -0.10   0.01   0.22     0.01   0.01  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    277.3695               292.2852               331.5688
 Red. masses --      4.0770                 4.6430                 2.4941
 Frc consts  --      0.1848                 0.2337                 0.1616
 IR Inten    --     48.8659                20.4560                 7.9088
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.02   0.03    -0.01  -0.04  -0.03     0.08  -0.03   0.13
     2   6    -0.05  -0.07   0.03    -0.01  -0.08  -0.04     0.04  -0.06   0.09
     3   6    -0.04  -0.03   0.00     0.03  -0.03  -0.04    -0.01  -0.02  -0.08
     4   1    -0.02  -0.11   0.12     0.06   0.03  -0.15    -0.14   0.19  -0.38
     5   1    -0.19  -0.06  -0.13     0.08   0.05   0.07     0.08   0.14   0.12
     6   1     0.07   0.11  -0.06    -0.02  -0.11  -0.02    -0.06  -0.38  -0.17
     7   6    -0.13  -0.06   0.05    -0.11  -0.09   0.06    -0.11   0.02   0.02
     8   1    -0.16  -0.14   0.11    -0.16  -0.19   0.12    -0.21  -0.02  -0.12
     9   1    -0.10  -0.04   0.03    -0.11  -0.11   0.05    -0.16   0.19   0.10
    10   1    -0.20   0.02   0.07    -0.15   0.03   0.12    -0.11   0.01   0.00
    11   6    -0.04  -0.01   0.01     0.04  -0.04   0.00     0.05   0.00   0.08
    12   8    -0.01  -0.01  -0.05     0.06  -0.06  -0.03     0.05   0.10   0.02
    13   7    -0.02   0.13  -0.12     0.00   0.00  -0.06     0.09   0.08  -0.05
    14   1     0.03   0.06  -0.46     0.03  -0.02  -0.14     0.15   0.03  -0.30
    15   1    -0.02   0.46  -0.09     0.03   0.09  -0.05     0.05   0.35  -0.03
    16  29     0.16   0.01   0.05    -0.05   0.11   0.05    -0.05  -0.02  -0.03
    17   1    -0.04   0.01  -0.04     0.07  -0.05   0.05    -0.01   0.01   0.00
    18   1    -0.21   0.11   0.09     0.32   0.01  -0.04     0.01  -0.01  -0.01
    19   1    -0.05   0.02  -0.04     0.25  -0.03  -0.20    -0.01   0.00   0.01
    20   6    -0.09   0.01   0.04     0.18  -0.05  -0.09     0.00   0.00   0.00
    21   6    -0.04   0.01  -0.04     0.07  -0.05   0.06     0.00   0.01   0.00
    22   1     0.10  -0.02  -0.03    -0.05   0.00   0.15     0.00   0.00  -0.01
    23   6    -0.01   0.01  -0.03     0.00   0.00   0.10     0.01   0.00   0.00
    24   1    -0.05   0.10   0.01     0.00  -0.01   0.10     0.02  -0.01  -0.02
    25   8    -0.06   0.01   0.00    -0.12   0.05  -0.04     0.02  -0.01   0.00
    26   6    -0.02  -0.01  -0.03     0.02  -0.07   0.04     0.00   0.01   0.00
    27   1    -0.07  -0.10   0.15     0.08  -0.10  -0.21     0.00   0.02  -0.01
    28   7    -0.01  -0.05   0.00     0.03   0.02  -0.06     0.00   0.00   0.01
    29   6    -0.04  -0.01  -0.01    -0.05  -0.07   0.00     0.01   0.01   0.00
    30   8    -0.05  -0.01   0.02    -0.07  -0.12  -0.05     0.01   0.02   0.00
    31   1    -0.09   0.00   0.03    -0.22   0.04  -0.11     0.04   0.00   0.00
    32   1    -0.08  -0.07  -0.07     0.02   0.08   0.06     0.02  -0.01   0.01
    33  17     0.00   0.01  -0.01     0.01   0.01  -0.03     0.00   0.00   0.01
    34   1    -0.06  -0.10   0.03     0.00  -0.08  -0.05    -0.04  -0.12   0.14
    35   1    -0.13   0.00   0.07    -0.02   0.00  -0.03     0.03   0.00   0.16
    36   8     0.00   0.03  -0.06     0.13   0.05   0.06     0.00  -0.07  -0.04
    37   1    -0.03   0.02   0.00     0.08   0.15   0.09     0.01  -0.18   0.02
    38   1     0.00   0.00  -0.03    -0.06  -0.10   0.04     0.01   0.02   0.01
    39   1    -0.04  -0.10   0.00     0.04   0.20  -0.07     0.00  -0.01   0.01
    40   1    -0.02  -0.03   0.06     0.02  -0.04  -0.24     0.00   0.01   0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --    358.2098               365.8233               394.7806
 Red. masses --      3.1741                 3.4384                 2.1546
 Frc consts  --      0.2400                 0.2711                 0.1978
 IR Inten    --      2.4720                10.5740                 6.1635
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.02     0.00  -0.02   0.01    -0.08  -0.05   0.09
     2   6    -0.01   0.10   0.10     0.00   0.06   0.07     0.00  -0.07   0.08
     3   6    -0.11   0.01   0.06    -0.07   0.01   0.04     0.09   0.13  -0.06
     4   1    -0.22   0.00   0.15    -0.15   0.00   0.10     0.22   0.28  -0.40
     5   1    -0.11  -0.10  -0.03    -0.07  -0.06  -0.02     0.08   0.45   0.20
     6   1    -0.08   0.01   0.03    -0.05   0.00   0.02     0.08  -0.06  -0.12
     7   6     0.09   0.15  -0.05     0.06   0.10  -0.03     0.09  -0.03  -0.10
     8   1     0.13   0.28  -0.16     0.09   0.19  -0.11     0.15   0.13  -0.24
     9   1     0.09   0.24  -0.04     0.06   0.17  -0.03     0.07   0.04  -0.07
    10   1     0.12  -0.03  -0.16     0.08  -0.02  -0.11     0.16  -0.25  -0.21
    11   6     0.04  -0.08  -0.02     0.04  -0.06  -0.01    -0.07  -0.03   0.03
    12   8     0.04  -0.07   0.00     0.03  -0.06   0.01    -0.03  -0.06  -0.05
    13   7    -0.04  -0.03  -0.10    -0.03  -0.03  -0.08    -0.08   0.00   0.02
    14   1    -0.04  -0.05  -0.22    -0.02  -0.04  -0.16    -0.05  -0.01  -0.01
    15   1    -0.09   0.10  -0.10    -0.06   0.07  -0.08    -0.11   0.04   0.02
    16  29     0.03   0.02   0.01    -0.03   0.04   0.01     0.02   0.01   0.01
    17   1    -0.03   0.00   0.06     0.07  -0.03  -0.10     0.00   0.00   0.00
    18   1     0.29  -0.04  -0.11    -0.34   0.09   0.15     0.00   0.01   0.00
    19   1     0.06   0.03  -0.10    -0.08  -0.01   0.07    -0.01   0.00  -0.01
    20   6     0.08   0.02  -0.10    -0.08  -0.02   0.11     0.00   0.00   0.00
    21   6    -0.02   0.00   0.05     0.05  -0.03  -0.08     0.00   0.00   0.00
    22   1     0.07  -0.02   0.09    -0.08   0.02  -0.06     0.00   0.00   0.01
    23   6     0.09  -0.02   0.06    -0.09   0.03  -0.07     0.00   0.00   0.00
    24   1     0.17  -0.01  -0.05    -0.20   0.05   0.08     0.00   0.00   0.00
    25   8    -0.03  -0.07  -0.03    -0.01   0.14   0.03     0.00   0.01   0.00
    26   6    -0.07   0.00   0.02     0.10  -0.05  -0.02     0.00   0.00   0.00
    27   1     0.00   0.12  -0.28     0.02  -0.15   0.37     0.00   0.00   0.00
    28   7    -0.06   0.00   0.00     0.05   0.03   0.01     0.00   0.00   0.00
    29   6    -0.07   0.00   0.00     0.10  -0.05   0.01     0.00   0.00   0.00
    30   8    -0.05   0.06   0.01     0.06  -0.15  -0.02     0.00  -0.01   0.00
    31   1     0.06  -0.05  -0.03    -0.21   0.10  -0.02    -0.01   0.00  -0.01
    32   1     0.16  -0.02   0.18    -0.19   0.06  -0.23     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.11   0.11    -0.02   0.07   0.08    -0.02  -0.10   0.09
    35   1    -0.09  -0.01   0.08    -0.07  -0.01   0.06    -0.15  -0.08   0.14
    36   8     0.00  -0.14  -0.03     0.02  -0.10  -0.01     0.00   0.04   0.01
    37   1     0.03  -0.20  -0.05     0.04  -0.13  -0.03    -0.07   0.09   0.09
    38   1    -0.09   0.01   0.03     0.13  -0.09  -0.05     0.00  -0.01   0.00
    39   1    -0.06   0.02   0.00     0.01   0.08   0.00    -0.01   0.01   0.00
    40   1    -0.08   0.00  -0.02     0.06   0.01  -0.04    -0.01   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    414.4459               447.3013               458.4311
 Red. masses --      2.9790                 2.5195                 3.5286
 Frc consts  --      0.3015                 0.2970                 0.4369
 IR Inten    --      2.5455                 3.2004                39.5172
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00  -0.03  -0.01    -0.02   0.06   0.01
     2   6     0.00  -0.01  -0.02     0.17   0.01   0.11     0.07  -0.03  -0.01
     3   6     0.01  -0.01  -0.01     0.04  -0.12  -0.08     0.08  -0.04  -0.07
     4   1     0.02  -0.01  -0.01    -0.23  -0.05  -0.05     0.04  -0.01  -0.11
     5   1     0.01   0.00  -0.01    -0.05  -0.19  -0.20     0.03   0.00  -0.06
     6   1     0.01   0.00   0.00     0.20  -0.28  -0.28     0.12  -0.09  -0.13
     7   6    -0.01  -0.02   0.01    -0.04   0.15   0.03    -0.02  -0.01   0.01
     8   1    -0.02  -0.04   0.02    -0.21  -0.02  -0.06    -0.10  -0.11  -0.01
     9   1    -0.02  -0.03   0.01     0.00   0.45   0.06    -0.05   0.03   0.04
    10   1    -0.01   0.01   0.03    -0.21   0.20  -0.04    -0.03   0.06   0.05
    11   6     0.00   0.02   0.01    -0.07   0.01  -0.07     0.06   0.07   0.07
    12   8     0.00   0.04   0.01    -0.07  -0.08  -0.03     0.04   0.19   0.07
    13   7    -0.01  -0.01   0.00     0.01  -0.03   0.01    -0.21  -0.17  -0.16
    14   1    -0.03   0.00   0.05     0.00  -0.01   0.14    -0.31  -0.10   0.19
    15   1    -0.03  -0.07  -0.01    -0.01  -0.16   0.00    -0.35  -0.50  -0.22
    16  29     0.02  -0.02  -0.01     0.01   0.00   0.00     0.03   0.01   0.02
    17   1    -0.12  -0.10  -0.06     0.00   0.00   0.00     0.04   0.01   0.00
    18   1     0.06   0.17  -0.04     0.00   0.00   0.00     0.01  -0.02   0.02
    19   1    -0.29   0.16  -0.27    -0.01   0.00  -0.01     0.06  -0.02   0.04
    20   6    -0.12   0.08  -0.12     0.00   0.00   0.00     0.04  -0.01   0.02
    21   6    -0.13  -0.11  -0.04     0.00   0.00   0.00     0.03   0.01   0.00
    22   1     0.16  -0.05   0.26     0.00   0.00   0.01    -0.03   0.01  -0.03
    23   6     0.11   0.00   0.06     0.00   0.00   0.00    -0.01   0.00  -0.01
    24   1     0.27   0.16  -0.17     0.01   0.00   0.00    -0.05  -0.02   0.04
    25   8     0.01   0.13   0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    26   6    -0.02  -0.07   0.08     0.00   0.00   0.00     0.01   0.00  -0.02
    27   1    -0.09   0.19  -0.15     0.00   0.00   0.00     0.03  -0.03   0.03
    28   7    -0.08   0.08   0.04     0.00   0.00   0.00    -0.02   0.01   0.01
    29   6     0.08  -0.04   0.08     0.00   0.00   0.00    -0.01   0.00  -0.01
    30   8     0.07  -0.09  -0.03     0.00   0.00   0.00    -0.01   0.00   0.01
    31   1    -0.13   0.15  -0.21     0.00   0.00  -0.01    -0.02  -0.02   0.04
    32   1     0.24   0.01   0.24     0.00   0.00   0.00    -0.04   0.01  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    34   1     0.01  -0.01  -0.02     0.19   0.02   0.09     0.09  -0.04  -0.03
    35   1     0.01   0.03  -0.01    -0.10  -0.18   0.05    -0.14   0.22   0.09
    36   8    -0.02   0.00  -0.01    -0.01   0.10   0.04    -0.04  -0.04  -0.04
    37   1    -0.01  -0.02   0.00    -0.02   0.25  -0.05    -0.01  -0.19   0.00
    38   1    -0.02  -0.17   0.03     0.00  -0.01   0.00     0.00   0.01  -0.02
    39   1    -0.06   0.21   0.03     0.00   0.01   0.00    -0.08   0.02   0.00
    40   1    -0.11   0.04  -0.10     0.00   0.00  -0.01    -0.02   0.01   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    465.3129               549.9431               563.0008
 Red. masses --      2.5621                 4.2407                 2.7457
 Frc consts  --      0.3268                 0.7556                 0.5128
 IR Inten    --     26.4713                14.6680                32.2981
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.01   0.01     0.03  -0.05   0.00
     2   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.03  -0.02   0.04
     3   6     0.00   0.00   0.00    -0.02   0.01   0.01    -0.04   0.02   0.03
     4   1     0.00   0.00   0.00     0.00   0.00   0.02    -0.02   0.03   0.01
     5   1     0.00   0.00   0.00     0.00   0.00   0.02    -0.04   0.05   0.05
     6   1     0.00   0.00   0.00    -0.03   0.02   0.03    -0.03   0.03   0.03
     7   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.02  -0.01
     8   1     0.00   0.00   0.00     0.01   0.01   0.00     0.04   0.04  -0.03
     9   1     0.00   0.00   0.00     0.00  -0.02  -0.01     0.02  -0.01  -0.02
    10   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.01  -0.09  -0.06
    11   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.02  -0.03
    12   8     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.03   0.06   0.01
    13   7     0.00   0.00   0.00     0.05   0.00   0.02     0.04  -0.07  -0.08
    14   1     0.00   0.00   0.00     0.03  -0.02  -0.06     0.07  -0.06  -0.03
    15   1     0.00  -0.01   0.00     0.04   0.06   0.02    -0.01  -0.09  -0.10
    16  29     0.01   0.00   0.00     0.03  -0.03  -0.02     0.00   0.01   0.00
    17   1    -0.05   0.19  -0.01     0.08  -0.03   0.01    -0.15  -0.05   0.02
    18   1    -0.15  -0.10  -0.05     0.09  -0.01   0.05    -0.08   0.06  -0.02
    19   1     0.13  -0.09   0.13     0.09   0.00   0.06    -0.23   0.06  -0.09
    20   6    -0.03  -0.02   0.01     0.10   0.00   0.05    -0.11   0.02  -0.05
    21   6    -0.02   0.18   0.00     0.07  -0.02  -0.01    -0.06  -0.05  -0.01
    22   1     0.10   0.04  -0.39    -0.06   0.02   0.02     0.00  -0.04   0.17
    23   6     0.04   0.01  -0.13    -0.01   0.01   0.00     0.00  -0.01   0.05
    24   1     0.08  -0.12  -0.18    -0.08  -0.02   0.10     0.05   0.06  -0.03
    25   8    -0.01  -0.08  -0.04    -0.01  -0.08  -0.03     0.01  -0.10  -0.02
    26   6     0.00  -0.01   0.16     0.02   0.07  -0.06     0.08   0.08   0.03
    27   1    -0.08  -0.11   0.00     0.10   0.00   0.06    -0.05   0.09  -0.01
    28   7     0.04   0.07   0.06    -0.20   0.31   0.15     0.19   0.01   0.06
    29   6    -0.06  -0.07   0.14     0.01  -0.03  -0.10    -0.02   0.03  -0.09
    30   8    -0.03  -0.05  -0.06    -0.06  -0.16  -0.02    -0.07  -0.05   0.00
    31   1     0.16   0.04  -0.42    -0.03  -0.16   0.36     0.10  -0.16   0.39
    32   1     0.04  -0.21   0.02    -0.05   0.09  -0.11     0.05   0.03   0.09
    33  17     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.03   0.00   0.01    -0.06  -0.03   0.06
    35   1     0.00   0.00   0.00     0.05  -0.04  -0.01     0.00  -0.08   0.02
    36   8     0.00   0.00   0.00    -0.01   0.03   0.01     0.00   0.04   0.04
    37   1     0.00   0.00   0.00     0.01   0.06  -0.05     0.12   0.17  -0.27
    38   1     0.09  -0.16   0.08     0.01   0.13  -0.03     0.11   0.24   0.09
    39   1     0.09   0.37   0.05    -0.36   0.26   0.14     0.19   0.24   0.05
    40   1     0.09  -0.04  -0.24    -0.32   0.35   0.19     0.36  -0.08  -0.14
                     34                     35                     36
                      A                      A                      A
 Frequencies --    566.3917               588.5723               604.9336
 Red. masses --      2.4205                 1.4613                 2.3570
 Frc consts  --      0.4575                 0.2983                 0.5082
 IR Inten    --     71.0529               153.4803                46.9634
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.08   0.00    -0.04   0.05   0.01     0.01  -0.03  -0.01
     2   6    -0.05  -0.03   0.07     0.02   0.00  -0.01     0.00   0.00   0.00
     3   6    -0.07   0.04   0.06     0.04  -0.02  -0.02    -0.01   0.00   0.00
     4   1    -0.02   0.05   0.01     0.04   0.00  -0.06    -0.01   0.00   0.01
     5   1    -0.07   0.07   0.08     0.02   0.00  -0.01     0.00   0.00   0.00
     6   1    -0.06   0.06   0.05     0.07  -0.02  -0.05    -0.01   0.00   0.01
     7   6     0.00  -0.04  -0.02    -0.01  -0.01   0.00     0.01   0.01   0.00
     8   1     0.06   0.06  -0.04    -0.03  -0.05   0.01     0.01   0.02  -0.01
     9   1     0.02  -0.02  -0.04    -0.02  -0.01   0.01     0.00   0.01   0.00
    10   1     0.01  -0.15  -0.09    -0.01   0.04   0.03     0.01  -0.01  -0.01
    11   6     0.00   0.03  -0.07     0.03   0.00  -0.01     0.00   0.00  -0.01
    12   8    -0.04   0.08   0.00     0.04  -0.02  -0.02    -0.02   0.03   0.01
    13   7     0.09  -0.09  -0.10    -0.08   0.05   0.08     0.00  -0.07   0.00
    14   1     0.13  -0.09  -0.07    -0.12   0.04  -0.05    -0.06  -0.10  -0.22
    15   1     0.00  -0.10  -0.13     0.02   0.15   0.11     0.10   0.12   0.04
    16  29     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    17   1     0.07   0.02  -0.02    -0.02   0.02   0.02    -0.08   0.15   0.11
    18   1     0.03  -0.02   0.01     0.00  -0.01  -0.01     0.05  -0.09  -0.07
    19   1     0.10  -0.02   0.04     0.01  -0.01   0.00     0.19  -0.07   0.04
    20   6     0.05  -0.01   0.02    -0.01   0.00   0.00    -0.02   0.00  -0.02
    21   6     0.03   0.02   0.00    -0.01   0.02   0.01    -0.09   0.15   0.10
    22   1     0.00   0.02  -0.07     0.01   0.00  -0.01     0.06   0.02  -0.17
    23   6     0.00   0.01  -0.03     0.00   0.00   0.00     0.00  -0.01   0.03
    24   1    -0.02  -0.02   0.01     0.01  -0.01  -0.01     0.05  -0.08  -0.04
    25   8    -0.01   0.05   0.01     0.01   0.00   0.00     0.07   0.04   0.00
    26   6    -0.04  -0.05  -0.01     0.00   0.02   0.00    -0.05   0.07  -0.01
    27   1     0.03  -0.04   0.01    -0.02   0.00  -0.03    -0.19  -0.07  -0.21
    28   7    -0.08  -0.03  -0.04     0.01   0.01  -0.01     0.00  -0.02  -0.10
    29   6     0.00  -0.01   0.05     0.01   0.00  -0.01     0.08   0.00  -0.02
    30   8     0.04   0.05   0.01     0.00  -0.02   0.00     0.02  -0.15  -0.03
    31   1    -0.05   0.09  -0.24     0.01  -0.01   0.06    -0.04  -0.06   0.38
    32   1    -0.02  -0.01  -0.05     0.00  -0.02   0.02     0.01  -0.20   0.18
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10  -0.06   0.10     0.05  -0.01  -0.04     0.00   0.01   0.00
    35   1     0.02  -0.17   0.02    -0.04   0.04   0.00     0.00  -0.03  -0.01
    36   8    -0.02   0.07   0.08    -0.03  -0.07   0.04     0.01   0.02   0.00
    37   1     0.26   0.32  -0.61     0.40   0.09  -0.84    -0.08   0.01   0.17
    38   1    -0.05  -0.13  -0.05    -0.01   0.02   0.00    -0.13   0.07  -0.01
    39   1    -0.08  -0.11  -0.03     0.03  -0.05   0.00     0.11  -0.42  -0.06
    40   1    -0.15   0.01   0.04    -0.01   0.02   0.04    -0.13   0.12   0.27
                     37                     38                     39
                      A                      A                      A
 Frequencies --    622.4060               647.1919               696.4366
 Red. masses --      1.5398                 1.4044                 1.8333
 Frc consts  --      0.3515                 0.3466                 0.5239
 IR Inten    --     60.5835                12.2634               205.4303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03   0.01     0.00  -0.01   0.00     0.00  -0.01   0.00
     2   6    -0.01  -0.02   0.02     0.00   0.01  -0.01     0.00   0.00  -0.01
     3   6    -0.02   0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.02  -0.01     0.01  -0.01   0.00     0.00  -0.01   0.00
     5   1    -0.04   0.04   0.02     0.02  -0.02  -0.01     0.01  -0.01   0.00
     6   1     0.00   0.01  -0.01     0.00   0.00   0.01    -0.01   0.00   0.01
     7   6    -0.01  -0.02   0.00     0.00   0.01   0.00     0.00   0.01   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03  -0.03  -0.02     0.01   0.02   0.01     0.01   0.01   0.01
    11   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.02  -0.04  -0.02    -0.01   0.01   0.01    -0.01   0.00   0.00
    13   7     0.04   0.13  -0.08    -0.01  -0.04   0.04     0.00  -0.02   0.02
    14   1     0.23   0.24   0.60    -0.08  -0.08  -0.21    -0.02  -0.03  -0.08
    15   1    -0.25  -0.45  -0.21     0.07   0.16   0.08     0.01   0.07   0.03
    16  29     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01  -0.01
    17   1     0.00   0.05   0.02     0.05   0.02  -0.03     0.00   0.03   0.03
    18   1     0.02  -0.03  -0.02     0.00  -0.01   0.00     0.05  -0.03  -0.01
    19   1     0.08  -0.02   0.02     0.05  -0.01   0.03     0.08  -0.02   0.02
    20   6     0.00   0.00   0.00     0.02   0.00   0.01     0.01   0.00   0.01
    21   6    -0.02   0.05   0.03     0.00   0.02   0.00    -0.02   0.03   0.03
    22   1     0.02   0.01  -0.07     0.02   0.02  -0.08     0.00   0.00  -0.01
    23   6     0.00   0.00   0.00     0.01   0.01  -0.03    -0.01  -0.01   0.03
    24   1     0.01  -0.03  -0.01     0.01  -0.01  -0.03    -0.01  -0.03   0.04
    25   8     0.01   0.02  -0.01     0.00   0.04  -0.05     0.03   0.01   0.09
    26   6    -0.03   0.00   0.00    -0.03  -0.06   0.04    -0.03   0.06  -0.09
    27   1    -0.05  -0.03  -0.06     0.00  -0.02   0.00    -0.05  -0.02  -0.07
    28   7    -0.03  -0.03   0.01    -0.05  -0.07   0.06    -0.07  -0.10   0.06
    29   6     0.02   0.00  -0.02     0.01  -0.01  -0.01     0.05   0.05  -0.10
    30   8     0.02  -0.03   0.00     0.04   0.05   0.00    -0.02  -0.07   0.03
    31   1    -0.10  -0.06   0.29    -0.26  -0.16   0.67     0.21   0.17  -0.53
    32   1     0.00  -0.06   0.04     0.00  -0.03  -0.01    -0.01  -0.02   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.02   0.04     0.01   0.01  -0.02     0.00   0.01  -0.01
    35   1    -0.03   0.02   0.03     0.02  -0.01  -0.01     0.01  -0.01  -0.01
    36   8    -0.01  -0.02  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    37   1     0.04  -0.03  -0.08    -0.01   0.02   0.01     0.00   0.01   0.00
    38   1    -0.04   0.02   0.01    -0.01  -0.04   0.04    -0.03   0.19  -0.03
    39   1    -0.08   0.09  -0.01    -0.12   0.35   0.02    -0.28   0.37   0.00
    40   1     0.07  -0.09  -0.09     0.14  -0.23  -0.32     0.33  -0.30  -0.31
                     40                     41                     42
                      A                      A                      A
 Frequencies --    741.8136               773.3147               779.9183
 Red. masses --      4.4464                 3.7951                 6.0330
 Frc consts  --      1.4416                 1.3372                 2.1621
 IR Inten    --      8.2285                84.6941                45.3740
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.01   0.17    -0.03  -0.06  -0.01    -0.14  -0.18  -0.06
     2   6    -0.01   0.07  -0.15     0.00   0.01  -0.03    -0.02   0.03  -0.08
     3   6     0.03  -0.01  -0.04     0.01  -0.01  -0.01     0.04  -0.02  -0.04
     4   1     0.03  -0.08   0.08     0.01  -0.02   0.02     0.04  -0.07   0.04
     5   1     0.26  -0.20  -0.03     0.06  -0.05  -0.01     0.16  -0.14  -0.04
     6   1    -0.16   0.06   0.16    -0.03   0.01   0.03    -0.05   0.01   0.06
     7   6     0.03   0.09   0.01     0.01   0.04   0.01     0.04   0.12   0.03
     8   1     0.04   0.04   0.11     0.03   0.05   0.02     0.08   0.16   0.05
     9   1    -0.05  -0.13   0.04     0.02   0.02   0.00     0.06   0.10   0.01
    10   1     0.13   0.23   0.18     0.02   0.04   0.02     0.04   0.11   0.03
    11   6    -0.18  -0.04   0.33    -0.03  -0.08   0.05    -0.09  -0.25   0.11
    12   8     0.02  -0.10  -0.13    -0.05   0.07  -0.02    -0.15   0.26  -0.05
    13   7     0.08  -0.11  -0.07    -0.01   0.02   0.00    -0.04   0.09   0.02
    14   1     0.01  -0.11  -0.10     0.09   0.03   0.07     0.26   0.10   0.19
    15   1    -0.12  -0.08  -0.12    -0.03  -0.01  -0.01    -0.07   0.01   0.00
    16  29     0.00   0.01   0.01     0.01   0.00   0.00     0.01  -0.02   0.00
    17   1     0.00   0.01   0.01    -0.03  -0.09  -0.02     0.01   0.04   0.01
    18   1     0.00  -0.01  -0.01     0.03   0.06   0.07    -0.01  -0.03  -0.03
    19   1     0.01   0.00   0.00    -0.12   0.04  -0.02     0.06  -0.02   0.01
    20   6    -0.01   0.00   0.00     0.05  -0.01   0.02    -0.02   0.01  -0.01
    21   6    -0.01   0.01   0.01     0.04  -0.10  -0.05    -0.02   0.04   0.02
    22   1     0.00   0.00  -0.01    -0.05  -0.02   0.12     0.02   0.01  -0.06
    23   6     0.00   0.00   0.01     0.01   0.01  -0.05    -0.01   0.00   0.02
    24   1     0.00  -0.01   0.00    -0.02   0.09  -0.01     0.01  -0.04   0.00
    25   8    -0.01   0.00   0.00     0.18   0.05   0.00    -0.09  -0.03   0.00
    26   6     0.00   0.00  -0.01    -0.04   0.04   0.04     0.02  -0.02  -0.01
    27   1    -0.02  -0.01  -0.02     0.18   0.07   0.15    -0.08  -0.03  -0.07
    28   7     0.02   0.00  -0.01    -0.07  -0.07  -0.04     0.03   0.05   0.02
    29   6     0.00  -0.01  -0.01    -0.07   0.15   0.20     0.03  -0.07  -0.10
    30   8     0.01   0.00   0.00    -0.17  -0.08  -0.11     0.08   0.05   0.05
    31   1    -0.04   0.00  -0.02     0.60   0.08   0.39    -0.30  -0.04  -0.18
    32   1     0.00  -0.02   0.02     0.01   0.17  -0.17    -0.01  -0.08   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.12   0.01  -0.06     0.00   0.03  -0.03     0.03   0.11  -0.10
    35   1     0.19   0.25   0.12    -0.02  -0.02  -0.02    -0.10  -0.11  -0.08
    36   8    -0.06   0.08  -0.07     0.07  -0.02   0.01     0.24  -0.09   0.05
    37   1     0.10   0.12  -0.41     0.05   0.12  -0.03     0.13   0.37  -0.03
    38   1     0.00  -0.01  -0.01    -0.05  -0.10  -0.02     0.03   0.05   0.02
    39   1     0.00  -0.04  -0.01    -0.04  -0.04  -0.04     0.03   0.02   0.02
    40   1    -0.02   0.02   0.03     0.02  -0.10  -0.06    -0.01   0.06   0.04
                     43                     44                     45
                      A                      A                      A
 Frequencies --    852.0359               886.0272               926.4083
 Red. masses --      3.0736                 2.3533                 2.4869
 Frc consts  --      1.3146                 1.0885                 1.2575
 IR Inten    --      5.8721                 0.0181                 4.5973
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.02   0.06  -0.17    -0.01  -0.01  -0.01
     2   6     0.00   0.00  -0.01     0.09  -0.02   0.07    -0.01  -0.01   0.00
     3   6     0.00   0.00  -0.01    -0.08   0.07   0.09     0.00  -0.01   0.00
     4   1     0.01  -0.01   0.00    -0.27   0.18   0.01     0.02  -0.01  -0.01
     5   1     0.02  -0.01   0.00    -0.28   0.15   0.01     0.00   0.01   0.00
     6   1    -0.01   0.00   0.01     0.12  -0.06  -0.14     0.01   0.00   0.00
     7   6     0.00   0.00   0.00     0.00  -0.10   0.00     0.00   0.01   0.01
     8   1     0.00   0.00   0.01    -0.13  -0.15  -0.20     0.02   0.04   0.00
     9   1    -0.01  -0.01   0.00     0.07   0.26   0.01     0.01   0.02   0.00
    10   1     0.01   0.01   0.01    -0.19  -0.21  -0.20     0.00  -0.02  -0.01
    11   6     0.01   0.00  -0.02    -0.07  -0.04   0.18     0.00   0.01   0.01
    12   8     0.00   0.00   0.00     0.02   0.02  -0.04     0.01   0.00   0.00
    13   7     0.00   0.00   0.01     0.03  -0.02   0.01     0.00   0.00   0.00
    14   1     0.00   0.00  -0.02    -0.12  -0.01   0.00     0.04  -0.01   0.00
    15   1    -0.04   0.02   0.00     0.29  -0.05   0.08     0.02   0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04   0.08   0.05     0.01   0.00   0.00    -0.29  -0.09   0.27
    18   1    -0.16  -0.07  -0.13    -0.01  -0.01  -0.01     0.31   0.04   0.16
    19   1     0.07  -0.04   0.02     0.01   0.00   0.00     0.02   0.03  -0.03
    20   6    -0.08   0.02  -0.06     0.00   0.00   0.00     0.08  -0.02   0.09
    21   6     0.06   0.10  -0.03     0.00   0.01   0.00    -0.09  -0.06   0.03
    22   1    -0.09  -0.07   0.14    -0.01   0.00   0.01    -0.02  -0.05   0.25
    23   6     0.00  -0.10   0.19     0.00  -0.01   0.01    -0.02   0.01  -0.12
    24   1    -0.12  -0.21   0.37    -0.01  -0.01   0.02     0.05   0.30  -0.23
    25   8     0.00   0.00  -0.06     0.00   0.00   0.00    -0.04  -0.02  -0.05
    26   6     0.08   0.06  -0.20     0.00   0.00  -0.01    -0.07   0.18  -0.08
    27   1    -0.17  -0.06  -0.12    -0.01   0.00  -0.01     0.06   0.07  -0.02
    28   7     0.00   0.00   0.04    -0.01   0.00   0.00     0.02  -0.01   0.01
    29   6    -0.05  -0.06   0.22     0.00   0.00   0.01     0.00  -0.10   0.13
    30   8     0.02   0.03  -0.05     0.00   0.00   0.00     0.09  -0.01  -0.02
    31   1    -0.04  -0.03   0.08     0.00   0.00   0.00    -0.28  -0.08  -0.07
    32   1    -0.07  -0.05   0.05    -0.01   0.00   0.00     0.09   0.24  -0.13
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01  -0.01   0.00     0.32   0.16  -0.08     0.00   0.00  -0.01
    35   1     0.00  -0.02   0.01     0.09   0.23  -0.23     0.00  -0.01  -0.02
    36   8     0.00   0.00   0.00     0.01   0.00  -0.03    -0.01   0.01   0.00
    37   1     0.00   0.01   0.01     0.04  -0.01  -0.07     0.00  -0.02  -0.01
    38   1     0.31  -0.24  -0.35     0.02  -0.01  -0.02    -0.06   0.14  -0.09
    39   1    -0.34   0.06  -0.01     0.00   0.02   0.00    -0.02  -0.04   0.01
    40   1     0.20  -0.03   0.05     0.02  -0.01  -0.02     0.37  -0.05   0.08
                     46                     47                     48
                      A                      A                      A
 Frequencies --    936.2465               966.4598               973.2485
 Red. masses --      2.9444                 1.3496                 1.1876
 Frc consts  --      1.5206                 0.7427                 0.6628
 IR Inten    --     13.1230                 6.8186                 1.8532
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13   0.09   0.14    -0.04  -0.09   0.00     0.00   0.00   0.00
     2   6     0.14   0.09  -0.03     0.04   0.02  -0.02     0.00   0.00   0.00
     3   6    -0.06   0.10   0.03    -0.04   0.03  -0.06     0.00   0.00   0.00
     4   1    -0.30   0.12   0.16     0.18  -0.14   0.09     0.01  -0.01   0.00
     5   1     0.08  -0.12  -0.05     0.25  -0.10   0.05     0.01   0.00   0.00
     6   1    -0.14   0.00   0.07    -0.32   0.23   0.28    -0.01   0.01   0.01
     7   6     0.00  -0.14  -0.11     0.05  -0.06   0.02     0.00   0.00   0.00
     8   1    -0.26  -0.49  -0.10    -0.22  -0.24  -0.25    -0.01  -0.01  -0.01
     9   1    -0.16  -0.15   0.04     0.04   0.40   0.11     0.00   0.02   0.00
    10   1    -0.01   0.19   0.13    -0.20  -0.01  -0.11    -0.01   0.00   0.00
    11   6    -0.03  -0.07  -0.10     0.02   0.03   0.01     0.00   0.00   0.00
    12   8    -0.12   0.00  -0.03     0.04   0.00   0.02     0.00   0.00   0.00
    13   7    -0.04   0.02   0.01    -0.02   0.01   0.00     0.00   0.00   0.00
    14   1    -0.26   0.02  -0.05     0.13   0.00   0.03     0.00   0.00   0.00
    15   1    -0.20   0.00  -0.04    -0.03   0.05   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03  -0.01   0.03     0.00   0.00  -0.01     0.18  -0.10   0.30
    18   1     0.04   0.00   0.02     0.00   0.01   0.00    -0.28  -0.17  -0.19
    19   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.36  -0.10   0.30
    20   6     0.01   0.00   0.01     0.00   0.00   0.00     0.03   0.07  -0.01
    21   6    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.02   0.01  -0.02
    22   1     0.00  -0.01   0.03     0.00   0.01  -0.02     0.06  -0.16   0.41
    23   6     0.00   0.00  -0.02     0.00   0.00   0.00    -0.05  -0.05  -0.02
    24   1     0.01   0.04  -0.04     0.00  -0.01   0.01     0.10   0.32  -0.26
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    26   6    -0.01   0.01  -0.01     0.00   0.00   0.00     0.02  -0.04   0.00
    27   1     0.00   0.01   0.00     0.01   0.00   0.00    -0.09  -0.19   0.02
    28   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.01  -0.02
    30   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    31   1    -0.03  -0.01  -0.01     0.00   0.00   0.00     0.05   0.01   0.01
    32   1     0.01   0.02  -0.01     0.00  -0.01   0.00     0.12   0.11   0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.03   0.05    -0.07   0.35   0.15     0.00   0.01   0.01
    35   1     0.02   0.06   0.22    -0.06  -0.15   0.01     0.00   0.00   0.00
    36   8     0.08  -0.06   0.03    -0.03   0.02   0.00     0.00   0.00   0.00
    37   1    -0.03   0.22   0.06     0.02  -0.08  -0.02     0.00   0.00   0.00
    38   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.07  -0.06  -0.01
    39   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.02   0.02   0.00
    40   1     0.02   0.00   0.01     0.00   0.00   0.00    -0.07   0.01  -0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --    988.9739              1007.5437              1013.4642
 Red. masses --      1.6690                 1.4696                 2.0034
 Frc consts  --      0.9618                 0.8790                 1.2124
 IR Inten    --     16.2850                 2.4229                 7.6163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.12   0.00     0.00   0.00   0.00     0.01   0.02   0.00
     2   6    -0.05  -0.09   0.02     0.00   0.00   0.00    -0.02   0.02   0.02
     3   6    -0.06  -0.09  -0.02     0.00   0.00   0.00     0.03   0.00  -0.02
     4   1     0.52  -0.18  -0.21     0.01   0.00  -0.01    -0.01  -0.03   0.04
     5   1    -0.19   0.32   0.23    -0.02   0.01   0.01     0.11  -0.09  -0.04
     6   1    -0.03   0.26   0.08     0.00   0.01   0.00    -0.02  -0.02   0.02
     7   6     0.07   0.05   0.04     0.00   0.00   0.00    -0.03  -0.02   0.02
     8   1    -0.13  -0.12  -0.07    -0.01  -0.01   0.00     0.05   0.10  -0.02
     9   1     0.01   0.28   0.14    -0.01   0.00   0.01     0.06   0.04  -0.04
    10   1    -0.05   0.17   0.04     0.01   0.02   0.01    -0.05  -0.19  -0.11
    11   6    -0.02  -0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.05   0.00  -0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    13   7     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.24   0.00  -0.05     0.00   0.00   0.00    -0.06   0.00  -0.02
    15   1     0.04  -0.07  -0.01     0.00   0.00   0.00    -0.02  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.00   0.00    -0.16   0.08  -0.22    -0.04   0.02  -0.17
    18   1     0.03   0.00   0.01    -0.29   0.10  -0.01     0.42   0.03   0.19
    19   1     0.00   0.00  -0.01    -0.19   0.03   0.10     0.08   0.03  -0.09
    20   6     0.00   0.00   0.01     0.12  -0.02  -0.04     0.05  -0.02   0.11
    21   6     0.00   0.00   0.00    -0.03   0.03  -0.08    -0.12  -0.01   0.01
    22   1     0.00   0.00  -0.01     0.14  -0.04  -0.03     0.14   0.03  -0.15
    23   6     0.00   0.00   0.00    -0.08  -0.01   0.08    -0.07   0.04   0.00
    24   1     0.00   0.00   0.00     0.11  -0.01  -0.18     0.12   0.05  -0.27
    25   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.02   0.02   0.01
    26   6     0.00   0.00  -0.01    -0.01   0.05   0.01     0.06  -0.12  -0.12
    27   1    -0.01   0.01  -0.01     0.45   0.05   0.42    -0.08   0.06  -0.14
    28   7     0.00   0.00   0.00    -0.02  -0.01  -0.01     0.07   0.03   0.04
    29   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.02   0.03   0.00
    30   8     0.00   0.00   0.00     0.02  -0.01   0.00    -0.05   0.02  -0.01
    31   1     0.00   0.00   0.00    -0.05  -0.02  -0.02     0.15   0.04   0.04
    32   1     0.00   0.00   0.00     0.02  -0.29   0.42     0.01  -0.26   0.33
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10   0.06   0.09     0.00  -0.01   0.00    -0.03   0.08   0.04
    35   1     0.11   0.22  -0.03     0.00   0.00   0.00     0.04   0.04  -0.02
    36   8     0.04  -0.03   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    37   1    -0.01   0.09   0.02     0.00   0.00   0.00     0.00   0.01   0.00
    38   1     0.00   0.00  -0.01    -0.01   0.07   0.02     0.15  -0.26  -0.19
    39   1    -0.01   0.01   0.00     0.01  -0.03  -0.01    -0.18   0.07   0.01
    40   1     0.00   0.00   0.00     0.06  -0.02   0.00    -0.07   0.06   0.05
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1015.4179              1101.9065              1106.5962
 Red. masses --      1.7096                 2.8114                 3.5789
 Frc consts  --      1.0386                 2.0112                 2.5821
 IR Inten    --      1.9336               120.5741                18.4500
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.09   0.00     0.15  -0.06  -0.04     0.28  -0.11  -0.08
     2   6     0.07  -0.05  -0.07     0.02  -0.06   0.00     0.04  -0.12  -0.01
     3   6    -0.09   0.02   0.07    -0.03   0.02   0.00    -0.06   0.04   0.00
     4   1    -0.02   0.09  -0.10    -0.03   0.00   0.04    -0.08   0.01   0.08
     5   1    -0.31   0.24   0.10     0.02  -0.01   0.01     0.02  -0.02   0.01
     6   1     0.07   0.05  -0.07    -0.09   0.03   0.06    -0.16   0.05   0.10
     7   6     0.08   0.06  -0.07     0.00   0.03   0.02    -0.01   0.06   0.05
     8   1    -0.14  -0.29   0.06     0.05   0.09   0.04     0.10   0.18   0.07
     9   1    -0.15  -0.09   0.11     0.03   0.01  -0.01     0.07   0.04  -0.02
    10   1     0.13   0.51   0.30     0.03  -0.04  -0.01     0.05  -0.08  -0.02
    11   6     0.02   0.02   0.01    -0.01  -0.01   0.02    -0.01  -0.01   0.03
    12   8     0.04   0.00   0.02     0.00  -0.01   0.00     0.01  -0.01  -0.01
    13   7     0.00   0.00   0.01    -0.10   0.05   0.00    -0.20   0.09   0.01
    14   1     0.19  -0.01   0.04    -0.08   0.06   0.06    -0.16   0.11   0.08
    15   1    -0.02   0.04   0.00     0.02   0.04   0.04    -0.04   0.09   0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.04    -0.30   0.06   0.18     0.22  -0.04  -0.13
    18   1     0.13   0.00   0.05     0.20   0.06   0.13    -0.11  -0.05  -0.08
    19   1     0.03   0.01  -0.03    -0.12   0.04  -0.13     0.09  -0.02   0.08
    20   6     0.01   0.00   0.03    -0.01  -0.04   0.04     0.01   0.03  -0.02
    21   6    -0.03   0.00   0.00    -0.03   0.06   0.01     0.02  -0.04  -0.01
    22   1     0.04   0.01  -0.04    -0.02  -0.05   0.14     0.02   0.04  -0.11
    23   6    -0.02   0.01   0.00    -0.01  -0.02  -0.01     0.00   0.02   0.01
    24   1     0.03   0.01  -0.07     0.00   0.09  -0.04     0.01  -0.07   0.01
    25   8     0.01   0.01   0.00    -0.03  -0.02  -0.01     0.02   0.01   0.01
    26   6     0.02  -0.04  -0.03     0.24   0.06   0.08    -0.15  -0.04  -0.05
    27   1    -0.04   0.01  -0.06    -0.02   0.09  -0.06    -0.01  -0.07   0.02
    28   7     0.02   0.01   0.01    -0.15  -0.05  -0.08     0.09   0.04   0.05
    29   6    -0.01   0.01   0.00     0.01   0.01  -0.03     0.00  -0.01   0.02
    30   8    -0.02   0.01   0.00     0.01   0.01   0.01    -0.01   0.00  -0.01
    31   1     0.05   0.01   0.01     0.05  -0.01   0.02    -0.03   0.01  -0.01
    32   1     0.00  -0.06   0.08     0.04   0.08  -0.01    -0.03  -0.07   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.12  -0.21  -0.15    -0.05  -0.17   0.04    -0.08  -0.32   0.05
    35   1    -0.10  -0.17   0.02     0.16  -0.07  -0.05     0.35  -0.13  -0.13
    36   8    -0.03   0.02   0.00    -0.01   0.02   0.00    -0.02   0.04  -0.01
    37   1     0.01  -0.07  -0.01     0.00   0.00   0.00    -0.01   0.00  -0.01
    38   1     0.05  -0.08  -0.06     0.60  -0.03   0.01    -0.39   0.02  -0.01
    39   1    -0.05   0.02   0.00     0.07  -0.04  -0.06    -0.02   0.02   0.04
    40   1    -0.02   0.02   0.02    -0.21  -0.08  -0.17     0.17   0.05   0.11
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1140.5756              1154.6654              1170.8109
 Red. masses --      1.3629                 2.0422                 1.4745
 Frc consts  --      1.0446                 1.6042                 1.1909
 IR Inten    --     14.5828                34.4932               280.6222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.05  -0.06    -0.01   0.02  -0.02    -0.03   0.00  -0.04
     2   6     0.03  -0.04   0.09     0.01  -0.01   0.03     0.02  -0.04   0.02
     3   6    -0.01   0.03  -0.06     0.00   0.01  -0.01    -0.01   0.03  -0.02
     4   1     0.02  -0.08   0.11     0.01  -0.02   0.02    -0.03  -0.02   0.07
     5   1     0.22  -0.12  -0.01     0.05  -0.03   0.00     0.10  -0.06  -0.02
     6   1    -0.21   0.07   0.15    -0.05   0.02   0.04    -0.12   0.03   0.08
     7   6    -0.01   0.02  -0.05     0.00   0.01  -0.02     0.00   0.02  -0.01
     8   1     0.02  -0.05   0.12     0.00  -0.02   0.03     0.02   0.01   0.05
     9   1    -0.10  -0.22  -0.01    -0.03  -0.06   0.00    -0.01  -0.05  -0.01
    10   1     0.13   0.14   0.13     0.03   0.04   0.03     0.06   0.02   0.03
    11   6    -0.02  -0.01   0.03     0.00   0.00   0.01    -0.01   0.00   0.02
    12   8     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    13   7     0.01  -0.01  -0.02     0.01   0.00   0.00     0.05   0.02   0.02
    14   1    -0.09   0.03   0.12    -0.03   0.00   0.01    -0.34   0.02  -0.12
    15   1     0.52  -0.08   0.11     0.10  -0.02   0.02    -0.14  -0.13  -0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.01  -0.09     0.32  -0.15   0.15    -0.21   0.05   0.28
    18   1     0.06  -0.02   0.01    -0.12  -0.05  -0.09    -0.16   0.10   0.01
    19   1     0.07   0.00   0.01    -0.06  -0.01  -0.03    -0.28   0.02  -0.04
    20   6     0.01   0.01   0.02    -0.07   0.00  -0.05     0.01  -0.05  -0.06
    21   6    -0.02   0.00  -0.04     0.10  -0.11   0.12     0.00   0.06   0.10
    22   1    -0.02  -0.01   0.02     0.21   0.09  -0.28    -0.03  -0.02   0.07
    23   6     0.01  -0.01   0.02    -0.07   0.11  -0.04     0.01  -0.01  -0.04
    24   1    -0.02  -0.03   0.05     0.13   0.03  -0.31    -0.01   0.10  -0.01
    25   8     0.00   0.00   0.00    -0.03  -0.01  -0.02     0.01   0.01   0.01
    26   6    -0.03   0.00  -0.01     0.13   0.04  -0.01     0.00  -0.03  -0.03
    27   1    -0.03  -0.01  -0.03    -0.12  -0.06  -0.07     0.21   0.07   0.16
    28   7    -0.01   0.01   0.01    -0.06   0.00  -0.02     0.07  -0.02   0.01
    29   6     0.00   0.00   0.00    -0.01   0.00   0.06     0.00   0.00  -0.02
    30   8     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.06   0.00   0.01     0.00   0.01   0.00
    32   1    -0.02   0.00  -0.02     0.01  -0.23   0.30     0.05   0.13  -0.08
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.19  -0.19   0.24    -0.05  -0.04   0.06    -0.02  -0.12   0.05
    35   1    -0.36  -0.07   0.15    -0.09  -0.02   0.03    -0.07  -0.14  -0.02
    36   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01  -0.01  -0.01     0.00  -0.01   0.00     0.03  -0.06  -0.01
    38   1     0.08  -0.02  -0.02    -0.32   0.19   0.10    -0.12  -0.09  -0.04
    39   1     0.19  -0.01   0.04    -0.22  -0.09  -0.04    -0.42   0.16  -0.05
    40   1     0.06  -0.02  -0.04     0.23  -0.03   0.06    -0.33   0.07   0.05
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1189.4220              1200.2490              1232.4686
 Red. masses --      2.1736                 1.3698                 1.7499
 Frc consts  --      1.8118                 1.1626                 1.5661
 IR Inten    --     14.8719                72.5513                20.1736
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.05  -0.06     0.00   0.04   0.05     0.00   0.01   0.03
     2   6    -0.05   0.18   0.11     0.00  -0.05  -0.05     0.18   0.05  -0.04
     3   6     0.04  -0.11   0.02    -0.01   0.03   0.01    -0.10  -0.06  -0.02
     4   1     0.25  -0.07  -0.17    -0.08   0.04   0.04     0.28  -0.11  -0.13
     5   1    -0.13   0.15   0.10     0.01  -0.04  -0.03    -0.12   0.24   0.21
     6   1     0.25   0.00  -0.13    -0.03  -0.02   0.01    -0.11   0.31   0.11
     7   6    -0.02  -0.05  -0.10     0.01   0.00   0.04    -0.12   0.00   0.02
     8   1    -0.07  -0.20   0.03     0.02   0.07  -0.05     0.18   0.31   0.10
     9   1    -0.17  -0.27  -0.02     0.06   0.13   0.02     0.08  -0.24  -0.21
    10   1     0.04   0.13   0.08    -0.06  -0.02  -0.03     0.08  -0.31  -0.09
    11   6    -0.02  -0.03   0.05     0.01   0.00  -0.04    -0.01   0.02   0.01
    12   8     0.01   0.00  -0.01    -0.02  -0.01   0.00    -0.01   0.00   0.00
    13   7    -0.08   0.01  -0.02    -0.06  -0.04  -0.04     0.00  -0.01   0.00
    14   1     0.29   0.01   0.13     0.54  -0.03   0.24     0.03  -0.01   0.02
    15   1     0.14   0.15   0.07     0.46   0.18   0.14     0.01   0.00   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07   0.02   0.12    -0.06   0.02   0.16     0.00   0.01   0.02
    18   1    -0.07   0.05   0.01    -0.08   0.06   0.01    -0.01   0.01   0.01
    19   1    -0.13   0.01  -0.02    -0.17   0.01  -0.04    -0.03   0.00  -0.01
    20   6     0.00  -0.02  -0.03     0.00  -0.03  -0.04     0.00  -0.01   0.00
    21   6     0.00   0.03   0.05     0.01   0.04   0.06     0.00   0.01   0.01
    22   1    -0.01  -0.01   0.03    -0.01  -0.01   0.03     0.00  -0.01   0.02
    23   6     0.00   0.00  -0.02     0.00   0.00  -0.02     0.00  -0.01   0.00
    24   1    -0.01   0.04  -0.01     0.00   0.06  -0.02     0.00   0.02   0.00
    25   8     0.01   0.01   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    26   6     0.00  -0.02  -0.02     0.00  -0.04  -0.03     0.00  -0.01   0.00
    27   1     0.09   0.03   0.07     0.11   0.04   0.08     0.02   0.01   0.01
    28   7     0.02   0.00   0.01     0.01   0.01   0.01    -0.01   0.01   0.00
    29   6     0.00   0.00  -0.01     0.00   0.00  -0.01     0.00   0.00  -0.01
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.01   0.00     0.02   0.01   0.01     0.02   0.01   0.01
    32   1     0.02   0.05  -0.03     0.03   0.06  -0.03     0.01   0.02  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.16   0.36   0.25     0.03  -0.09  -0.08     0.29   0.09  -0.12
    35   1     0.04  -0.14  -0.02    -0.05   0.35   0.10    -0.19  -0.15   0.15
    36   8    -0.01   0.02  -0.01     0.00  -0.01   0.00     0.01  -0.01   0.00
    37   1    -0.03   0.03   0.01    -0.06   0.13   0.00     0.02  -0.04   0.00
    38   1    -0.05  -0.08  -0.04    -0.05  -0.12  -0.07    -0.02  -0.08  -0.03
    39   1    -0.12   0.04  -0.01    -0.08   0.02   0.00     0.03  -0.05   0.01
    40   1    -0.06   0.02   0.02     0.01   0.01   0.02     0.14  -0.01   0.02
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1236.8251              1249.8871              1262.7708
 Red. masses --      1.2708                 1.9024                 1.6050
 Frc consts  --      1.1453                 1.7510                 1.5079
 IR Inten    --     58.0604                67.5305                85.8557
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.00  -0.01   0.01     0.00   0.01  -0.01
     2   6     0.03   0.01  -0.01     0.00   0.01  -0.01     0.01  -0.01   0.02
     3   6    -0.01  -0.01   0.00     0.00   0.00   0.01    -0.01   0.00  -0.01
     4   1     0.04  -0.02  -0.02     0.00   0.01  -0.01     0.01  -0.02   0.02
     5   1    -0.02   0.03   0.03    -0.01   0.01   0.00     0.03  -0.01   0.01
     6   1    -0.01   0.04   0.01     0.02  -0.01  -0.01    -0.03   0.02   0.02
     7   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.03   0.05   0.01    -0.01   0.00  -0.01     0.01   0.00   0.02
     9   1     0.01  -0.03  -0.03     0.01   0.01   0.00    -0.01  -0.03   0.00
    10   1     0.01  -0.04  -0.01    -0.01  -0.01  -0.01     0.02   0.01   0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7    -0.02  -0.01  -0.01     0.00   0.01   0.00     0.00  -0.01   0.01
    14   1     0.14   0.00   0.07    -0.06   0.01  -0.01     0.11  -0.01   0.01
    15   1     0.11   0.05   0.04    -0.01  -0.03  -0.01    -0.01   0.04   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04  -0.05  -0.04     0.26   0.09  -0.05     0.07   0.13  -0.34
    18   1     0.00  -0.06  -0.04     0.20   0.07   0.14     0.18   0.00   0.08
    19   1     0.13  -0.01   0.06    -0.21   0.04  -0.30     0.04   0.01  -0.12
    20   6     0.00   0.03   0.01    -0.07  -0.08   0.02    -0.03  -0.02   0.05
    21   6     0.00  -0.06  -0.03     0.16   0.09  -0.02     0.05   0.06  -0.08
    22   1     0.02   0.05  -0.11     0.13  -0.15   0.26     0.02  -0.13   0.27
    23   6     0.00   0.03   0.01    -0.09  -0.05  -0.01    -0.03  -0.07   0.00
    24   1     0.01  -0.08   0.00     0.07   0.19  -0.23    -0.01   0.11  -0.04
    25   8     0.02   0.00   0.00     0.10   0.02   0.02    -0.10  -0.01  -0.03
    26   6    -0.01   0.06  -0.02    -0.06   0.00  -0.02     0.01   0.02   0.06
    27   1    -0.07  -0.05  -0.03    -0.05   0.16  -0.15    -0.10   0.07  -0.13
    28   7     0.06  -0.06   0.00    -0.01   0.01   0.02     0.04  -0.02  -0.02
    29   6    -0.01  -0.01   0.05    -0.03  -0.05   0.00     0.03   0.04   0.01
    30   8     0.01  -0.01  -0.01    -0.05   0.01  -0.01     0.06  -0.02   0.01
    31   1    -0.14  -0.03  -0.05    -0.41  -0.07  -0.12     0.42   0.07   0.12
    32   1    -0.04  -0.08   0.03     0.11   0.02   0.22     0.08   0.07   0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.01  -0.01     0.00   0.01  -0.01     0.02  -0.01   0.01
    35   1    -0.04   0.04   0.04     0.00  -0.04   0.01     0.00   0.10  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    37   1    -0.02   0.04   0.00     0.01  -0.03   0.00    -0.07   0.15   0.00
    38   1     0.11   0.38   0.12     0.05   0.19   0.06    -0.41   0.04   0.10
    39   1    -0.12   0.28  -0.03     0.27   0.03   0.05    -0.40   0.06  -0.07
    40   1    -0.73   0.05  -0.10    -0.12  -0.01  -0.08    -0.08   0.04   0.10
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1267.5022              1282.9951              1291.9060
 Red. masses --      1.3518                 1.5150                 1.3816
 Frc consts  --      1.2795                 1.4693                 1.3586
 IR Inten    --    151.8107                52.2313                30.5718
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02   0.01     0.03  -0.01   0.02    -0.04   0.00  -0.01
     2   6    -0.01  -0.01   0.01    -0.03   0.03  -0.08     0.04  -0.03   0.09
     3   6     0.01   0.00   0.00     0.01  -0.01   0.04    -0.01   0.01  -0.04
     4   1    -0.03   0.01   0.01    -0.03   0.06  -0.07     0.04  -0.07   0.07
     5   1    -0.02   0.01  -0.02    -0.10   0.02  -0.01     0.11  -0.02   0.02
     6   1    -0.01  -0.02   0.01     0.12  -0.05  -0.08    -0.13   0.06   0.08
     7   6     0.00   0.00   0.00     0.02  -0.01   0.04    -0.02   0.01  -0.05
     8   1     0.00  -0.01   0.00    -0.04   0.01  -0.10     0.04  -0.01   0.12
     9   1    -0.01   0.00   0.01     0.06   0.11   0.01    -0.08  -0.13  -0.02
    10   1     0.00   0.02   0.01    -0.08  -0.06  -0.06     0.10   0.06   0.07
    11   6    -0.02   0.07   0.01    -0.01   0.01   0.01     0.01  -0.02  -0.01
    12   8    -0.09  -0.01  -0.04     0.01   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.02  -0.02     0.01   0.02  -0.02     0.00  -0.01   0.02
    14   1     0.13  -0.02   0.05    -0.26   0.05   0.03     0.21  -0.04  -0.06
    15   1     0.07   0.05   0.02     0.21  -0.09   0.03    -0.28   0.06  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.01  -0.04     0.16  -0.03   0.12     0.14  -0.05   0.14
    18   1     0.02   0.00   0.01    -0.02   0.03   0.02    -0.02   0.03   0.01
    19   1     0.00   0.00  -0.01    -0.11   0.01  -0.05    -0.09   0.01  -0.04
    20   6     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00  -0.02  -0.02
    21   6     0.01   0.01  -0.01     0.02   0.01   0.04     0.02   0.00   0.03
    22   1     0.00  -0.01   0.03     0.03   0.01  -0.04     0.03   0.02  -0.06
    23   6     0.00  -0.01   0.00    -0.01   0.01   0.00    -0.01   0.02   0.00
    24   1     0.00   0.01   0.00     0.03   0.03  -0.06     0.03   0.01  -0.05
    25   8    -0.02   0.00   0.00    -0.09   0.00  -0.02    -0.05   0.01  -0.01
    26   6     0.00   0.00   0.00    -0.06   0.00  -0.06    -0.06   0.00  -0.05
    27   1    -0.01   0.01  -0.01     0.04   0.02   0.02     0.04   0.01   0.02
    28   7     0.01  -0.01   0.00     0.00  -0.01   0.03    -0.01   0.00   0.02
    29   6     0.01   0.01   0.00     0.02   0.03   0.02     0.01   0.01   0.01
    30   8     0.01   0.00   0.00     0.06  -0.02   0.01     0.03  -0.01   0.00
    31   1     0.07   0.01   0.02     0.49   0.10   0.14     0.28   0.06   0.08
    32   1     0.01   0.01   0.01     0.00  -0.01   0.03    -0.01  -0.03   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.01   0.02    -0.11  -0.02  -0.03     0.16   0.06   0.02
    35   1     0.13  -0.10  -0.08    -0.25  -0.28   0.19     0.37   0.34  -0.26
    36   8     0.07   0.03   0.04     0.00   0.00   0.00    -0.01   0.01   0.00
    37   1     0.42  -0.85  -0.02     0.00  -0.01   0.01    -0.01   0.02  -0.01
    38   1    -0.05   0.01   0.01     0.20   0.05  -0.06     0.27   0.03  -0.06
    39   1    -0.05   0.02  -0.01     0.34   0.06   0.07     0.34   0.02   0.06
    40   1    -0.04   0.01   0.01    -0.19  -0.02  -0.12    -0.11  -0.02  -0.10
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1351.6136              1371.1495              1409.5374
 Red. masses --      1.6698                 1.5518                 1.5452
 Frc consts  --      1.7973                 1.7189                 1.8088
 IR Inten    --      4.5512               121.1801               238.5700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02   0.02     0.03   0.12  -0.08    -0.04   0.01   0.06
     2   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00  -0.07  -0.01
     3   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.02   0.01   0.01
     4   1     0.01   0.00   0.00    -0.03  -0.01   0.03    -0.06   0.01   0.05
     5   1     0.00   0.00   0.00     0.01   0.02   0.01    -0.04   0.01  -0.03
     6   1     0.00   0.00   0.00    -0.05   0.01   0.03    -0.02  -0.07   0.01
     7   6     0.00   0.00  -0.01     0.02  -0.02   0.02    -0.02   0.02  -0.03
     8   1     0.00   0.00   0.02    -0.01   0.00  -0.06     0.05   0.03   0.10
     9   1    -0.01  -0.02  -0.01     0.01   0.06   0.04    -0.04  -0.03  -0.02
    10   1     0.02   0.00   0.01    -0.09   0.00  -0.03     0.09   0.04   0.05
    11   6     0.01  -0.01  -0.01    -0.06   0.08   0.04    -0.06   0.12   0.00
    12   8     0.00   0.00   0.00     0.01  -0.01  -0.01     0.02  -0.01   0.00
    13   7     0.00   0.01  -0.01    -0.01  -0.05   0.03    -0.02   0.00  -0.05
    14   1    -0.08   0.02   0.00     0.46  -0.10  -0.05    -0.11   0.03   0.08
    15   1     0.05  -0.04   0.00    -0.45   0.20  -0.06     0.26  -0.03   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04   0.12  -0.33     0.07   0.00  -0.04    -0.25   0.05  -0.05
    18   1    -0.09   0.06   0.01    -0.01   0.02   0.01    -0.03  -0.04  -0.04
    19   1    -0.05   0.00   0.07    -0.02   0.00   0.01     0.02   0.01   0.00
    20   6     0.03   0.00  -0.01     0.01   0.00   0.00     0.00   0.02   0.01
    21   6    -0.10   0.05   0.06    -0.02   0.01   0.01     0.04  -0.01   0.01
    22   1    -0.15  -0.03   0.11    -0.02   0.00   0.01     0.03  -0.01   0.00
    23   6     0.04  -0.04  -0.02     0.01  -0.01   0.00    -0.01   0.00   0.00
    24   1    -0.06   0.10   0.09    -0.01   0.02   0.01     0.01   0.00  -0.03
    25   8     0.01   0.02   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    26   6     0.11  -0.09  -0.09     0.00  -0.02  -0.01     0.00   0.00  -0.01
    27   1     0.05  -0.01   0.03     0.02   0.00   0.01    -0.05  -0.03  -0.03
    28   7    -0.04   0.02   0.02    -0.01   0.01   0.00     0.00   0.00   0.01
    29   6    -0.04  -0.05   0.05    -0.01  -0.01   0.01     0.00  -0.01  -0.01
    30   8     0.00   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.11   0.04   0.02     0.04   0.01   0.01     0.03   0.01   0.01
    32   1     0.02   0.08  -0.12     0.00   0.01  -0.02     0.01   0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.06  -0.01    -0.11  -0.34   0.01     0.10   0.46   0.04
    35   1     0.07   0.08  -0.03    -0.12  -0.48  -0.01     0.42  -0.43  -0.23
    36   8    -0.01   0.01   0.00     0.04  -0.07  -0.01     0.04  -0.08   0.00
    37   1     0.01  -0.02   0.00    -0.07   0.19   0.02    -0.09   0.26   0.02
    38   1    -0.35   0.61   0.27     0.05   0.14   0.06    -0.09  -0.08  -0.04
    39   1     0.28  -0.06   0.06     0.07  -0.02   0.01     0.06   0.01   0.02
    40   1    -0.01  -0.04  -0.12     0.02   0.00  -0.01    -0.03  -0.01  -0.02
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1414.1019              1419.9518              1423.2197
 Red. masses --      1.3374                 1.3801                 1.3341
 Frc consts  --      1.5757                 1.6395                 1.5922
 IR Inten    --     38.9461                 9.4371                24.8861
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.01   0.00   0.01    -0.02  -0.02   0.05
     2   6     0.00  -0.04  -0.01    -0.01   0.03   0.02    -0.05   0.10   0.07
     3   6     0.01   0.01   0.01    -0.01   0.00  -0.01    -0.03   0.00  -0.05
     4   1    -0.04   0.02   0.01     0.04  -0.03   0.00     0.16  -0.11   0.02
     5   1    -0.03   0.00  -0.02     0.04  -0.01   0.02     0.16  -0.04   0.05
     6   1     0.00  -0.03   0.00     0.00   0.02  -0.01    -0.02   0.05  -0.03
     7   6    -0.01   0.01  -0.01     0.01  -0.01   0.01     0.03  -0.02   0.01
     8   1     0.02   0.02   0.04    -0.02  -0.03  -0.03    -0.07  -0.10  -0.07
     9   1    -0.01  -0.01  -0.02     0.00   0.00   0.02    -0.03  -0.01   0.07
    10   1     0.05   0.02   0.03    -0.04  -0.01  -0.03    -0.11  -0.02  -0.08
    11   6    -0.01   0.03   0.00     0.00   0.00   0.00    -0.01   0.02   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.01  -0.04
    14   1    -0.04   0.01   0.02    -0.01   0.01   0.00    -0.13   0.04   0.06
    15   1     0.08   0.00   0.01     0.02  -0.01   0.00     0.25  -0.05   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.71  -0.18   0.34    -0.31  -0.12   0.65     0.19   0.00  -0.12
    18   1     0.12   0.13   0.13     0.05  -0.03   0.02     0.01   0.03   0.02
    19   1    -0.03  -0.04  -0.02     0.06   0.01  -0.11    -0.01  -0.01   0.03
    20   6     0.00  -0.06  -0.01    -0.01  -0.01   0.03     0.00  -0.01  -0.01
    21   6    -0.11   0.04  -0.07     0.02   0.03  -0.13    -0.02   0.00   0.02
    22   1    -0.09   0.04   0.01     0.02   0.03   0.06    -0.02   0.00  -0.02
    23   6     0.03   0.01   0.01     0.01   0.05   0.02     0.00  -0.01   0.00
    24   1    -0.04  -0.05   0.11    -0.02  -0.21   0.09     0.00   0.05  -0.01
    25   8     0.00  -0.01  -0.01     0.01   0.03   0.01     0.00  -0.02   0.00
    26   6     0.01   0.00   0.03     0.03  -0.04  -0.01     0.00   0.02   0.01
    27   1     0.16   0.12   0.09    -0.01   0.09  -0.05     0.03   0.00   0.03
    28   7     0.01   0.00  -0.02     0.00   0.00   0.02     0.00  -0.01   0.00
    29   6     0.01   0.03   0.02    -0.03  -0.06  -0.01     0.02   0.03   0.01
    30   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    31   1    -0.10  -0.03  -0.03     0.17   0.05   0.05    -0.09  -0.03  -0.03
    32   1    -0.04  -0.09  -0.01    -0.06  -0.18   0.09     0.01   0.03  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.23   0.06     0.07  -0.19  -0.10     0.36  -0.50  -0.42
    35   1     0.06  -0.08  -0.03     0.05  -0.02  -0.03     0.27  -0.18  -0.14
    36   8     0.01  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    37   1    -0.02   0.05   0.00     0.00   0.00   0.00    -0.03   0.05   0.01
    38   1     0.07   0.14   0.09    -0.40   0.09   0.07     0.05  -0.06  -0.03
    39   1    -0.21  -0.01  -0.05     0.12  -0.02   0.04    -0.05   0.02  -0.01
    40   1     0.05   0.02   0.06    -0.02  -0.02  -0.06    -0.02   0.00   0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1433.0490              1444.5315              1463.0791
 Red. masses --      1.3604                 1.4193                 1.2726
 Frc consts  --      1.6460                 1.7450                 1.6050
 IR Inten    --     76.2353                43.1845                17.0241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.05  -0.01     0.01   0.01  -0.01     0.00   0.00   0.00
     2   6    -0.10  -0.07   0.04     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.01   0.03  -0.03     0.01   0.00   0.00     0.01   0.00   0.00
     4   1     0.03  -0.06   0.09    -0.03   0.01   0.01    -0.03   0.01   0.00
     5   1     0.04  -0.04  -0.05    -0.02   0.01  -0.01    -0.02   0.03   0.00
     6   1    -0.10  -0.09   0.03    -0.02   0.00   0.02    -0.02   0.02   0.03
     7   6     0.01   0.01  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
     8   1     0.06   0.00   0.11     0.02   0.02   0.01     0.02   0.02   0.01
     9   1    -0.10   0.01   0.07     0.00   0.02   0.00     0.00   0.04   0.00
    10   1    -0.01   0.07   0.01     0.00   0.01   0.01     0.01   0.02   0.02
    11   6     0.01  -0.06   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    12   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.01     0.00   0.00   0.01     0.00   0.00   0.00
    14   1     0.08  -0.01   0.01     0.05  -0.02  -0.03     0.00   0.00   0.00
    15   1    -0.09   0.05  -0.01    -0.11   0.01  -0.02    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.03   0.00   0.01     0.11  -0.02   0.02    -0.09   0.04  -0.09
    18   1     0.00  -0.01  -0.01    -0.03   0.04   0.03     0.45   0.11   0.08
    19   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.38  -0.19   0.25
    20   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.10   0.01  -0.07
    21   6     0.00   0.00   0.00    -0.03   0.01  -0.01     0.02  -0.01   0.04
    22   1     0.00   0.00   0.00    -0.04   0.02  -0.08     0.01  -0.05   0.31
    23   6     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.03  -0.07
    24   1     0.00  -0.01   0.00     0.03   0.06  -0.03    -0.15  -0.15   0.18
    25   8     0.00   0.00   0.00    -0.02  -0.05  -0.02     0.00   0.00   0.00
    26   6     0.00  -0.01   0.00     0.07   0.05  -0.03     0.00   0.00  -0.01
    27   1    -0.01   0.00  -0.01     0.02   0.06  -0.02     0.25   0.06   0.39
    28   7     0.00   0.00   0.00    -0.01  -0.03   0.05     0.00   0.00   0.01
    29   6     0.00  -0.01   0.00     0.06   0.11   0.03     0.01   0.01   0.00
    30   8     0.00   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    31   1     0.03   0.01   0.01    -0.29  -0.09  -0.09    -0.01  -0.01  -0.01
    32   1     0.00   0.00   0.00    -0.03   0.04  -0.06     0.08  -0.18   0.21
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.57   0.41  -0.41    -0.01   0.04   0.01     0.00  -0.01   0.00
    35   1    -0.31  -0.21   0.24    -0.06   0.00   0.03     0.00   0.00   0.00
    36   8    -0.02   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.03  -0.08  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    38   1     0.02   0.03   0.02    -0.55  -0.41  -0.21    -0.01  -0.03  -0.03
    39   1    -0.01   0.00   0.00     0.40   0.05   0.10     0.07  -0.01   0.02
    40   1     0.01   0.00   0.01    -0.28  -0.06  -0.17    -0.02  -0.01  -0.04
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1464.4479              1480.9546              1482.6884
 Red. masses --      1.2721                 1.2231                 1.2417
 Frc consts  --      1.6074                 1.5805                 1.6083
 IR Inten    --      2.6610                10.7706                 9.0315
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.01   0.00     0.00   0.00   0.00
     2   6    -0.01   0.04   0.02     0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.08  -0.06  -0.04    -0.08   0.04   0.03     0.00   0.00   0.00
     4   1    -0.37   0.07   0.04     0.35  -0.07  -0.04     0.00   0.00   0.00
     5   1    -0.26   0.30   0.03     0.29  -0.27   0.02     0.00   0.00   0.00
     6   1    -0.24   0.19   0.32     0.25  -0.12  -0.31     0.00   0.00   0.00
     7   6    -0.03  -0.09  -0.03    -0.04  -0.08  -0.03     0.00   0.00   0.00
     8   1     0.25   0.23   0.06     0.25   0.24   0.08     0.00   0.00   0.00
     9   1     0.06   0.42   0.01     0.12   0.44  -0.05     0.00   0.00   0.00
    10   1     0.08   0.25   0.27     0.16   0.23   0.32     0.00   0.00   0.00
    11   6     0.01  -0.02   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.05   0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    15   1     0.06  -0.03   0.01    -0.02   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.01     0.00   0.00   0.00     0.10   0.00  -0.09
    18   1    -0.04  -0.01  -0.01     0.00   0.00   0.00    -0.28  -0.05  -0.05
    19   1    -0.03   0.02  -0.02     0.00   0.00   0.00    -0.28   0.12  -0.09
    20   6     0.01   0.00   0.01     0.00   0.00   0.00     0.07   0.00   0.03
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.02
    22   1     0.00   0.00  -0.02     0.00   0.00  -0.01    -0.08  -0.05   0.49
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.06  -0.10
    24   1     0.01   0.01  -0.01     0.00   0.00   0.00    -0.24  -0.24   0.30
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    27   1    -0.02  -0.01  -0.03     0.00   0.00   0.00    -0.17  -0.10  -0.23
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.05  -0.01  -0.01
    32   1    -0.01   0.01  -0.02     0.00   0.00   0.00     0.08  -0.36   0.28
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03  -0.12  -0.06    -0.03  -0.03   0.03     0.00   0.00   0.00
    35   1     0.04  -0.04  -0.02     0.02  -0.07  -0.02     0.00   0.00   0.00
    36   8    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.01  -0.01     0.00  -0.02   0.01     0.00   0.00   0.00
    38   1     0.02   0.01   0.01     0.00   0.00   0.00     0.03  -0.10  -0.05
    39   1    -0.03   0.00  -0.01     0.00   0.00   0.00     0.02   0.01   0.01
    40   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.04  -0.01  -0.02
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1507.3866              1529.5696              1531.4244
 Red. masses --      2.5343                 1.0493                 1.5867
 Frc consts  --      3.3928                 1.4464                 2.1925
 IR Inten    --    196.6819                 4.8830               105.6258
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.17  -0.05    -0.01   0.01   0.01     0.00   0.00   0.00
     2   6    -0.04   0.03   0.03     0.01   0.00  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00  -0.01    -0.01  -0.02   0.02     0.00   0.00   0.00
     4   1     0.03  -0.07   0.09    -0.09   0.18  -0.27     0.00   0.01  -0.01
     5   1     0.03   0.05   0.06     0.10  -0.16  -0.03     0.00  -0.01   0.00
     6   1     0.00  -0.05  -0.03     0.10   0.30   0.02     0.00   0.01   0.00
     7   6     0.01  -0.02  -0.03     0.02   0.01  -0.04     0.00   0.00   0.00
     8   1     0.10  -0.01   0.15     0.19  -0.11   0.51     0.00   0.00   0.01
     9   1    -0.12   0.14   0.12    -0.37   0.22   0.37    -0.01   0.01   0.01
    10   1     0.01   0.05   0.02    -0.04  -0.24  -0.23     0.00  -0.01  -0.01
    11   6    -0.09   0.25   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    12   8    -0.02  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.07   0.00  -0.11     0.02   0.00   0.00     0.00   0.00   0.00
    15   1    -0.07  -0.12  -0.01     0.01  -0.01   0.00    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.26  -0.02  -0.07
    18   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.30  -0.19  -0.09
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22   0.07   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.35   0.08  -0.12
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.35   0.06
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.10   0.02
    27   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.03  -0.35   0.24
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.01
    29   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.14  -0.06
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    31   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.22   0.08   0.07
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.14   0.10
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.16   0.02  -0.14    -0.04  -0.04   0.02     0.00   0.00   0.00
    35   1    -0.39   0.68   0.25     0.02  -0.04  -0.01     0.00   0.00   0.00
    36   8     0.07  -0.10   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.10   0.01     0.00  -0.01   0.01     0.00   0.00   0.00
    38   1     0.00  -0.01   0.00     0.00   0.01   0.00    -0.16  -0.27  -0.14
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.07   0.02
    40   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1532.4086              1543.4559              1544.3261
 Red. masses --      1.2255                 1.0465                 1.0771
 Frc consts  --      1.6956                 1.4688                 1.5134
 IR Inten    --     34.3722                 4.5398                 6.4629
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.02   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.01   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.15   0.06  -0.18     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.19  -0.12  -0.25     0.00   0.00   0.01
     6   1     0.00   0.00   0.00    -0.17  -0.09   0.14     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.03   0.03   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.01    -0.23  -0.37   0.18     0.00   0.01   0.00
     9   1     0.00   0.00   0.00     0.25   0.24  -0.20     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.52  -0.30   0.11    -0.01   0.01   0.00
    11   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03   0.00   0.03     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01   0.03   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.13   0.00  -0.10     0.00   0.00   0.00    -0.02   0.01  -0.09
    18   1    -0.05   0.41   0.24    -0.01   0.00   0.00    -0.33   0.12   0.05
    19   1    -0.05  -0.11   0.41     0.01   0.00   0.00     0.39  -0.09  -0.13
    20   6     0.01  -0.02  -0.03     0.00   0.00   0.00    -0.02  -0.03   0.01
    21   6    -0.02  -0.01   0.01     0.00   0.00   0.00     0.01  -0.02   0.02
    22   1     0.24  -0.08   0.21    -0.01   0.00   0.00    -0.43   0.08   0.04
    23   6    -0.01   0.02   0.02     0.00   0.00   0.00     0.03   0.00   0.00
    24   1     0.17  -0.37  -0.21     0.00   0.00   0.00     0.07   0.25  -0.09
    25   8     0.02   0.03   0.01     0.00   0.00   0.00     0.01   0.01   0.00
    26   6     0.02   0.06   0.01     0.00   0.00   0.00     0.00   0.02   0.01
    27   1    -0.10   0.03  -0.22     0.00   0.01   0.00     0.13   0.49  -0.17
    28   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.05  -0.08  -0.04     0.00   0.00   0.00    -0.02  -0.03  -0.02
    30   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.13   0.04   0.04     0.00   0.00   0.00     0.06   0.02   0.02
    32   1    -0.18   0.05  -0.26     0.00  -0.01   0.00    -0.14  -0.31  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.03  -0.08  -0.06     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    38   1    -0.08  -0.15  -0.07     0.00   0.00   0.00     0.03  -0.06  -0.03
    39   1     0.03   0.04   0.01     0.00   0.00   0.00    -0.01   0.03   0.00
    40   1    -0.06   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.03
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1553.4582              1554.7215              1559.3549
 Red. masses --      1.0458                 1.0698                 1.0679
 Frc consts  --      1.4869                 1.5236                 1.5300
 IR Inten    --     15.7367                 8.6931                34.7912
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.01   0.01
     2   6     0.00   0.00   0.00    -0.04  -0.03   0.02     0.00   0.01  -0.03
     3   6     0.00   0.00   0.00    -0.01  -0.04  -0.01     0.00   0.00  -0.04
     4   1     0.00   0.00   0.00    -0.38   0.17  -0.13    -0.13  -0.24   0.48
     5   1     0.00   0.00   0.00     0.38  -0.07   0.24     0.11   0.35   0.36
     6   1     0.00   0.00   0.00     0.29   0.53  -0.08     0.13  -0.16  -0.19
     7   6     0.00   0.00   0.00    -0.01   0.02   0.01    -0.01   0.02  -0.01
     8   1     0.00   0.00   0.00    -0.17  -0.10  -0.16    -0.04  -0.19   0.24
     9   1     0.00   0.00   0.00     0.23  -0.04  -0.21    -0.01   0.17   0.04
    10   1     0.00   0.00   0.00     0.18   0.01   0.13     0.19  -0.22  -0.05
    11   6     0.00   0.00   0.00    -0.01   0.02   0.00     0.01  -0.02   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.00   0.01     0.01   0.00   0.02
    15   1     0.00   0.00   0.00    -0.02   0.02   0.00     0.00   0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.06  -0.04   0.06     0.00   0.00   0.00    -0.06   0.01   0.03
    18   1    -0.09   0.35   0.20     0.00   0.00   0.00     0.07   0.07   0.05
    19   1    -0.01  -0.10   0.34     0.00   0.00   0.00    -0.09  -0.01   0.13
    20   6     0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    21   6     0.01  -0.02  -0.03     0.00   0.00   0.00     0.02   0.00  -0.01
    22   1     0.03   0.04  -0.32     0.00   0.00   0.00    -0.15   0.03   0.03
    23   6    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.01   0.00   0.01
    24   1    -0.26   0.29   0.32     0.00   0.00   0.00     0.05   0.07  -0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    26   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    27   1    -0.11   0.06  -0.25     0.00   0.00   0.00    -0.07  -0.10  -0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.03  -0.01  -0.01
    32   1     0.33   0.17   0.34     0.00   0.00   0.00    -0.08  -0.12  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.08   0.07  -0.06    -0.08  -0.01   0.02
    35   1     0.00   0.00   0.00    -0.03   0.01   0.02     0.00  -0.04   0.00
    36   8     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01   0.01   0.00
    37   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.01  -0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.02
    39   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    40   1    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.02   0.00   0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1559.3700              1699.1310              1710.4615
 Red. masses --      1.1603                 1.0990                 1.0918
 Frc consts  --      1.6624                 1.8694                 1.8821
 IR Inten    --     11.3499               123.6796               102.9062
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.06  -0.10   0.20     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.05   0.14   0.15     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.05  -0.06  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.02  -0.08   0.10     0.00   0.00   0.00     0.03   0.02   0.01
     9   1     0.00   0.07   0.01     0.00   0.00   0.00    -0.02   0.00   0.02
    10   1     0.08  -0.09  -0.02     0.00   0.00   0.00    -0.02   0.01   0.00
    11   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.00  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05  -0.03
    14   1     0.01   0.00   0.01    -0.02   0.00   0.02    -0.35   0.11   0.59
    15   1     0.00   0.01   0.00    -0.01   0.03   0.00    -0.18   0.68   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.16  -0.02  -0.08    -0.01   0.00   0.02     0.00   0.00   0.00
    18   1    -0.18  -0.19  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.25   0.02  -0.34     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.05  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.40  -0.07  -0.08     0.02   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.14  -0.19   0.18    -0.03  -0.01   0.03     0.00   0.00   0.00
    25   8     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.02   0.04   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    27   1     0.18   0.27   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.01   0.00    -0.03  -0.05  -0.04     0.00   0.00   0.00
    29   6    -0.04  -0.06  -0.02     0.03  -0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.01   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    31   1     0.09   0.03   0.03     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.20   0.33   0.07     0.02   0.02   0.02     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.01   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    35   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.03   0.06   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
    38   1    -0.04  -0.10  -0.06    -0.03   0.01   0.01     0.00   0.00   0.00
    39   1     0.04   0.01   0.01     0.27   0.65  -0.02     0.01  -0.03   0.00
    40   1    -0.05  -0.01  -0.03     0.12   0.19   0.67     0.00  -0.01  -0.03
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1781.1687              1805.8477              3110.1060
 Red. masses --      8.8126                 8.1377                 1.0417
 Frc consts  --     16.4727                15.6357                 5.9365
 IR Inten    --   1248.1212               275.2045                33.0836
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.01    -0.03  -0.04  -0.03     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.01  -0.01   0.01     0.01   0.00   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.03  -0.01
     4   1     0.00  -0.01   0.01    -0.01  -0.02   0.03    -0.13  -0.34  -0.20
     5   1     0.00   0.00   0.00     0.00   0.01   0.01     0.17   0.22  -0.25
     6   1    -0.01  -0.01   0.00    -0.02  -0.02   0.01     0.48  -0.18   0.54
     7   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.01   0.01
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.15  -0.11  -0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14   0.04  -0.15
    10   1     0.00   0.01   0.01     0.01   0.03   0.02    -0.07  -0.08   0.12
    11   6     0.20   0.06   0.09     0.55   0.14   0.26     0.00   0.00   0.00
    12   8    -0.11  -0.03  -0.05    -0.31  -0.09  -0.15     0.00   0.00   0.00
    13   7     0.00   0.00  -0.01     0.01   0.00  -0.01     0.00   0.00   0.00
    14   1    -0.05   0.02   0.07    -0.15   0.04   0.12     0.00   0.00   0.00
    15   1    -0.02   0.07   0.00    -0.04   0.14   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.02  -0.02    -0.02   0.00   0.00     0.00   0.00   0.00
    18   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.04   0.01  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.02   0.00   0.04     0.00   0.00  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.07   0.01  -0.01     0.03   0.00   0.01     0.00   0.00   0.00
    26   6    -0.03   0.08   0.01     0.01  -0.02   0.00     0.00   0.00   0.00
    27   1     0.00  -0.02   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    28   7     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.57  -0.31   0.06    -0.19   0.10  -0.02     0.00   0.00   0.00
    30   8    -0.34   0.18  -0.04     0.11  -0.06   0.01     0.00   0.00   0.00
    31   1     0.38   0.10   0.11    -0.12  -0.03  -0.04     0.00   0.00   0.00
    32   1    -0.02  -0.01  -0.03     0.01   0.00   0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02   0.01  -0.01     0.05   0.04  -0.02    -0.07   0.02  -0.08
    35   1    -0.01  -0.08  -0.01    -0.03  -0.21  -0.02    -0.01   0.00  -0.01
    36   8    -0.02  -0.01  -0.01    -0.05  -0.03  -0.03     0.00   0.00   0.00
    37   1    -0.08   0.18   0.01    -0.21   0.47   0.02     0.00   0.00   0.00
    38   1    -0.01   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    39   1    -0.09  -0.19   0.01     0.03   0.04   0.00     0.00   0.00   0.00
    40   1    -0.12  -0.07  -0.23     0.05   0.01   0.06     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.9418              3115.0644              3118.2839
 Red. masses --      1.0377                 1.0395                 1.0727
 Frc consts  --      5.9245                 5.9432                 6.1458
 IR Inten    --     39.5119                23.1908                19.5221
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.04  -0.11  -0.06     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05   0.06  -0.07     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.17  -0.06   0.19     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.03  -0.03     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.40   0.29   0.18     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.43  -0.11   0.47     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.19   0.22  -0.32     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.08  -0.02     0.00   0.00   0.00     0.12   0.80   0.20
    18   1     0.02   0.09  -0.14     0.00   0.00   0.00    -0.05  -0.19   0.30
    19   1    -0.02  -0.10  -0.02     0.00   0.00   0.00     0.03   0.13   0.03
    20   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.01  -0.01
    21   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.07  -0.02
    22   1     0.12   0.55   0.12     0.00   0.00   0.00     0.01   0.02   0.00
    23   6     0.01  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.01
    24   1    -0.53  -0.04  -0.36     0.00   0.00   0.00    -0.16  -0.01  -0.11
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.12   0.06   0.08     0.00   0.00   0.00     0.23  -0.12  -0.16
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.34  -0.17  -0.22     0.00   0.00   0.00     0.10  -0.05  -0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.10   0.03  -0.11     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.03
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3122.1238              3131.8614              3150.9454
 Red. masses --      1.0494                 1.0831                 1.0863
 Frc consts  --      6.0267                 6.2596                 6.3548
 IR Inten    --     22.8943                 0.8961                10.7673
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02   0.00   0.03    -0.04   0.00  -0.06
     2   6     0.00   0.00   0.00    -0.05   0.01  -0.05    -0.02   0.01  -0.02
     3   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.01
     4   1     0.00   0.00   0.00    -0.05  -0.12  -0.07    -0.03  -0.09  -0.05
     5   1     0.00   0.00   0.00     0.06   0.08  -0.08     0.05   0.05  -0.06
     6   1     0.00   0.00   0.00     0.02  -0.01   0.02    -0.01   0.00  -0.01
     7   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.01  -0.01   0.00
     8   1     0.00   0.00   0.00    -0.11   0.08   0.05    -0.09   0.06   0.04
     9   1     0.00   0.00   0.00    -0.03   0.01  -0.03    -0.04   0.01  -0.05
    10   1     0.00   0.00   0.00     0.05   0.05  -0.07     0.04   0.03  -0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.07  -0.47  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.07  -0.30   0.48     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.09   0.39   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.03   0.16   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.07  -0.01  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.36  -0.19  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.03  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.55  -0.16   0.65     0.23  -0.07   0.28
    35   1     0.00   0.00   0.00    -0.23   0.01  -0.35     0.48  -0.02   0.76
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    38   1    -0.01   0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3154.2294              3174.7693              3178.4524
 Red. masses --      1.0844                 1.1017                 1.1015
 Frc consts  --      6.3568                 6.5422                 6.5566
 IR Inten    --      3.0634                48.4898                36.0003
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.04
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.22  -0.12
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.16  -0.17
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.18   0.07  -0.19
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.04  -0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.49  -0.37  -0.25
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.37  -0.09   0.43
    10   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.06   0.01     0.02   0.11   0.02     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    19   1    -0.01  -0.03  -0.01    -0.01  -0.03  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    22   1     0.00  -0.02   0.00     0.11   0.59   0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.08  -0.04  -0.03     0.00   0.00   0.00
    24   1     0.01   0.00   0.01     0.59   0.03   0.41     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01  -0.03   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.03   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01   0.00  -0.01     0.21  -0.12  -0.16     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.01   0.06
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00   0.03
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.06   0.42  -0.90     0.00   0.00   0.01     0.00   0.00   0.00
    39   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3181.8963              3182.5861              3190.9645
 Red. masses --      1.0984                 1.1026                 1.1018
 Frc consts  --      6.5524                 6.5797                 6.6101
 IR Inten    --     39.9514                37.5486                35.7593
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.02   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13   0.37   0.20     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.25  -0.29   0.32     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.33  -0.13   0.36     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.04   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.29  -0.23  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.11  -0.03   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.10   0.12  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01  -0.08  -0.02
    18   1     0.00   0.00   0.00     0.07   0.35  -0.55     0.01   0.05  -0.08
    19   1     0.00   0.00   0.00     0.01   0.06   0.03     0.02   0.10   0.03
    20   6     0.00   0.00   0.00    -0.05  -0.01   0.07    -0.01  -0.01   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    22   1     0.00   0.00   0.00     0.02   0.08   0.02    -0.11  -0.48  -0.09
    23   6     0.00   0.00   0.00     0.00  -0.01  -0.01    -0.05   0.06   0.04
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02   0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.56  -0.30  -0.37     0.05  -0.03  -0.03
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.07   0.03   0.05     0.64  -0.31  -0.44
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.14  -0.04   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.04   0.00   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.01  -0.03     0.00   0.00   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.5750              3198.2782              3209.6909
 Red. masses --      1.1017                 1.1025                 1.1009
 Frc consts  --      6.6160                 6.6443                 6.6825
 IR Inten    --     35.0735                34.5614                31.4303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01  -0.02  -0.02    -0.05  -0.08   0.01     0.00   0.00   0.00
     4   1     0.08   0.22   0.13     0.19   0.55   0.32     0.00   0.00   0.00
     5   1     0.01   0.02  -0.02     0.34   0.40  -0.48     0.00   0.00   0.00
     6   1     0.09  -0.04   0.10     0.01  -0.02   0.02     0.00   0.00   0.00
     7   6     0.02   0.03  -0.08    -0.01  -0.01   0.02     0.00   0.00   0.00
     8   1    -0.16   0.13   0.06     0.04  -0.03  -0.02     0.00   0.00   0.00
     9   1     0.27  -0.06   0.28    -0.05   0.01  -0.05     0.00   0.00   0.00
    10   1    -0.38  -0.43   0.60     0.09   0.10  -0.14     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.11   0.03
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.13  -0.23
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21   0.84   0.21
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.09  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.06   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.26   0.12   0.18
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.09  -0.02   0.10     0.00   0.00  -0.01     0.00   0.00   0.00
    35   1     0.02   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3601.3156              3609.8091              3668.5004
 Red. masses --      1.0536                 1.0543                 1.0922
 Frc consts  --      8.0508                 8.0941                 8.6601
 IR Inten    --     26.9239                66.2154                61.3409
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01  -0.01     0.01  -0.03  -0.05     0.00  -0.01   0.01
    14   1     0.01   0.09  -0.02     0.04   0.52  -0.12     0.01   0.09  -0.02
    15   1    -0.04  -0.02   0.14    -0.22  -0.10   0.79     0.01   0.00  -0.06
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.04   0.04     0.00  -0.01  -0.01     0.02   0.05  -0.06
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    39   1     0.10  -0.02  -0.80    -0.02   0.00   0.14    -0.07   0.04   0.55
    40   1    -0.10  -0.51   0.20     0.02   0.09  -0.03    -0.13  -0.76   0.26
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3675.3363              3877.6103              3929.8769
 Red. masses --      1.0914                 1.0653                 1.0672
 Frc consts  --      8.6862                 9.4373                 9.7107
 IR Inten    --     97.5356               258.0287               243.0703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.01  -0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.07   0.82  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.14   0.04  -0.51     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.06  -0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.21   0.96   0.19     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.02  -0.03
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.84   0.30   0.45
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.00  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.02   0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2652.60420********************
           X            0.99998   0.00443  -0.00426
           Y           -0.00382   0.99099   0.13388
           Z            0.00482  -0.13386   0.99099
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03265     0.00822     0.00801
 Rotational constants (GHZ):           0.68037     0.17120     0.16684
 Zero-point vibrational energy     914585.5 (Joules/Mol)
                                  218.59117 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     25.12    29.77    60.08    61.76    84.75
          (Kelvin)            104.40   117.39   123.18   156.97   196.01
                              240.49   252.82   264.81   290.53   295.70
                              305.46   323.60   344.89   364.68   368.58
                              384.84   399.07   420.53   477.05   515.38
                              526.34   568.00   596.29   643.57   659.58
                              669.48   791.24   810.03   814.91   846.82
                              870.36   895.50   931.16  1002.02  1067.30
                             1112.63  1122.13  1225.89  1274.79  1332.89
                             1347.05  1390.52  1400.29  1422.91  1449.63
                             1458.15  1460.96  1585.40  1592.14  1641.03
                             1661.30  1684.53  1711.31  1726.89  1773.25
                             1779.51  1798.31  1816.84  1823.65  1845.94
                             1858.76  1944.67  1972.78  2028.01  2034.57
                             2042.99  2047.69  2061.84  2078.36  2105.04
                             2107.01  2130.76  2133.26  2168.79  2200.71
                             2203.38  2204.79  2220.69  2221.94  2235.08
                             2236.89  2243.56  2243.58  2444.67  2460.97
                             2562.70  2598.21  4474.74  4478.82  4481.88
                             4486.51  4492.03  4506.04  4533.50  4538.23
                             4567.78  4573.08  4578.03  4579.03  4591.08
                             4593.40  4601.60  4618.02  5181.48  5193.70
                             5278.15  5287.98  5579.01  5654.21
 
 Zero-point correction=                           0.348347 (Hartree/Particle)
 Thermal correction to Energy=                    0.370794
 Thermal correction to Enthalpy=                  0.371739
 Thermal correction to Gibbs Free Energy=         0.293841
 Sum of electronic and zero-point Energies=          -2904.748382
 Sum of electronic and thermal Energies=             -2904.725935
 Sum of electronic and thermal Enthalpies=           -2904.724991
 Sum of electronic and thermal Free Energies=        -2904.802889
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.677             80.039            163.950
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.069
 Vibrational            230.900             74.077             85.208
 Vibration     1          0.593              1.986              6.904
 Vibration     2          0.593              1.986              6.567
 Vibration     3          0.594              1.980              5.174
 Vibration     4          0.595              1.980              5.119
 Vibration     5          0.596              1.974              4.494
 Vibration     6          0.599              1.967              4.083
 Vibration     7          0.600              1.962              3.852
 Vibration     8          0.601              1.959              3.758
 Vibration     9          0.606              1.942              3.285
 Vibration    10          0.614              1.917              2.856
 Vibration    11          0.624              1.883              2.467
 Vibration    12          0.628              1.872              2.373
 Vibration    13          0.631              1.862              2.287
 Vibration    14          0.639              1.837              2.115
 Vibration    15          0.640              1.832              2.083
 Vibration    16          0.643              1.822              2.024
 Vibration    17          0.650              1.803              1.919
 Vibration    18          0.657              1.780              1.805
 Vibration    19          0.665              1.757              1.706
 Vibration    20          0.666              1.752              1.688
 Vibration    21          0.673              1.733              1.612
 Vibration    22          0.678              1.715              1.550
 Vibration    23          0.688              1.688              1.461
 Vibration    24          0.714              1.612              1.252
 Vibration    25          0.733              1.558              1.130
 Vibration    26          0.739              1.543              1.097
 Vibration    27          0.762              1.481              0.982
 Vibration    28          0.778              1.439              0.911
 Vibration    29          0.806              1.367              0.804
 Vibration    30          0.816              1.342              0.771
 Vibration    31          0.823              1.327              0.751
 Vibration    32          0.905              1.140              0.544
 Vibration    33          0.919              1.111              0.518
 Vibration    34          0.922              1.104              0.511
 Vibration    35          0.946              1.056              0.470
 Vibration    36          0.963              1.021              0.441
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.696474-135       -135.157095       -311.210712
 Total V=0       0.117803D+26         25.071155         57.728468
 Vib (Bot)       0.235182-150       -150.628595       -346.835158
 Vib (Bot)    1  0.118656D+02          1.074290          2.473643
 Vib (Bot)    2  0.100114D+02          1.000493          2.303720
 Vib (Bot)    3  0.495441D+01          0.694992          1.600278
 Vib (Bot)    4  0.481876D+01          0.682935          1.572516
 Vib (Bot)    5  0.350611D+01          0.544825          1.254506
 Vib (Bot)    6  0.284123D+01          0.453506          1.044236
 Vib (Bot)    7  0.252353D+01          0.402009          0.925660
 Vib (Bot)    8  0.240322D+01          0.380794          0.876810
 Vib (Bot)    9  0.187768D+01          0.273622          0.630038
 Vib (Bot)   10  0.149401D+01          0.174353          0.401463
 Vib (Bot)   11  0.120680D+01          0.081634          0.187969
 Vib (Bot)   12  0.114467D+01          0.058680          0.135117
 Vib (Bot)   13  0.108972D+01          0.037316          0.085924
 Vib (Bot)   14  0.986728D+00         -0.005802         -0.013361
 Vib (Bot)   15  0.968116D+00         -0.014073         -0.032403
 Vib (Bot)   16  0.934638D+00         -0.029356         -0.067596
 Vib (Bot)   17  0.877643D+00         -0.056682         -0.130515
 Vib (Bot)   18  0.818089D+00         -0.087199         -0.200784
 Vib (Bot)   19  0.768752D+00         -0.114214         -0.262987
 Vib (Bot)   20  0.759612D+00         -0.119408         -0.274947
 Vib (Bot)   21  0.723458D+00         -0.140587         -0.323713
 Vib (Bot)   22  0.694120D+00         -0.158566         -0.365111
 Vib (Bot)   23  0.653452D+00         -0.184786         -0.425486
 Vib (Bot)   24  0.562977D+00         -0.249509         -0.574516
 Vib (Bot)   25  0.512294D+00         -0.290481         -0.668856
 Vib (Bot)   26  0.499083D+00         -0.301827         -0.694983
 Vib (Bot)   27  0.453200D+00         -0.343710         -0.791421
 Vib (Bot)   28  0.425464D+00         -0.371137         -0.854574
 Vib (Bot)   29  0.384221D+00         -0.415419         -0.956539
 Vib (Bot)   30  0.371503D+00         -0.430037         -0.990198
 Vib (Bot)   31  0.363924D+00         -0.438989         -1.010809
 Vib (Bot)   32  0.285377D+00         -0.544581         -1.253944
 Vib (Bot)   33  0.275253D+00         -0.560267         -1.290063
 Vib (Bot)   34  0.272697D+00         -0.564319         -1.299392
 Vib (Bot)   35  0.256675D+00         -0.590616         -1.359944
 Vib (Bot)   36  0.245583D+00         -0.609801         -1.404119
 Vib (V=0)       0.397791D+10          9.599655         22.104022
 Vib (V=0)    1  0.123761D+02          1.092585          2.515770
 Vib (V=0)    2  0.105238D+02          1.022174          2.353643
 Vib (V=0)    3  0.547958D+01          0.738747          1.701028
 Vib (V=0)    4  0.534463D+01          0.727918          1.676092
 Vib (V=0)    5  0.404158D+01          0.606551          1.396635
 Vib (V=0)    6  0.338489D+01          0.529544          1.219321
 Vib (V=0)    7  0.307259D+01          0.487505          1.122521
 Vib (V=0)    8  0.295468D+01          0.470511          1.083392
 Vib (V=0)    9  0.244311D+01          0.387944          0.893274
 Vib (V=0)   10  0.207546D+01          0.317114          0.730181
 Vib (V=0)   11  0.180628D+01          0.256784          0.591267
 Vib (V=0)   12  0.174911D+01          0.242817          0.559106
 Vib (V=0)   13  0.169896D+01          0.230182          0.530015
 Vib (V=0)   14  0.160618D+01          0.205794          0.473858
 Vib (V=0)   15  0.158961D+01          0.201290          0.463488
 Vib (V=0)   16  0.155998D+01          0.193118          0.444670
 Vib (V=0)   17  0.151008D+01          0.178999          0.412161
 Vib (V=0)   18  0.145879D+01          0.163991          0.377604
 Vib (V=0)   19  0.141705D+01          0.151385          0.348577
 Vib (V=0)   20  0.140940D+01          0.149035          0.343165
 Vib (V=0)   21  0.137943D+01          0.139699          0.321668
 Vib (V=0)   22  0.135545D+01          0.132085          0.304137
 Vib (V=0)   23  0.132280D+01          0.121494          0.279751
 Vib (V=0)   24  0.125296D+01          0.097936          0.225506
 Vib (V=0)   25  0.121585D+01          0.084881          0.195446
 Vib (V=0)   26  0.120646D+01          0.081512          0.187689
 Vib (V=0)   27  0.117483D+01          0.069974          0.161120
 Vib (V=0)   28  0.115652D+01          0.063154          0.145416
 Vib (V=0)   29  0.113058D+01          0.053300          0.122727
 Vib (V=0)   30  0.112291D+01          0.050344          0.115922
 Vib (V=0)   31  0.111842D+01          0.048604          0.111915
 Vib (V=0)   32  0.107571D+01          0.031695          0.072979
 Vib (V=0)   33  0.107076D+01          0.029691          0.068367
 Vib (V=0)   34  0.106953D+01          0.029193          0.067219
 Vib (V=0)   35  0.106203D+01          0.026138          0.060186
 Vib (V=0)   36  0.105706D+01          0.024098          0.055487
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.622583D+07          6.794197         15.644217
 
                                                         Val_SS_Cis_Neu_CuCl
                                                             IR Spectrum
 
     3 3     33333333333333333333        1111111111111111111111111111111111111111111                                                 
     9 8     66662111111111111111        877655555555554444444444332222222211111100099999887776666555544443333222222222211111        
     3 7     76101999887755321111        08195555443330886643221175986653308754001108763285874942086656541965397655421008763088754421
     0 8     59010831328541228530        61099953432107314353304012238307209151725389366662032672596305874568227763052624676962393217
 
     X X     XXXXXXXXXXXXXXXXXXXX        XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X X     X                           XXXX       X X         XX   X      X   X             X   X                                  
     X X                                 XX           X         X           X                 X                                      
     X X                                 XX                     X           X                                                        
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000677    0.000003074   -0.000006255
      2        6          -0.000001878    0.000000387    0.000000063
      3        6           0.000001120   -0.000003105   -0.000002097
      4        1           0.000001719   -0.000007062   -0.000005668
      5        1           0.000000525   -0.000004337    0.000000851
      6        1           0.000000452    0.000001529   -0.000003574
      7        6          -0.000001456    0.000004812    0.000004727
      8        1          -0.000000171    0.000007928    0.000006346
      9        1          -0.000000813    0.000007840    0.000002634
     10        1          -0.000001031    0.000003109    0.000007958
     11        6           0.000000917   -0.000000188   -0.000008920
     12        8           0.000000399   -0.000006718   -0.000012157
     13        7          -0.000001205    0.000006754    0.000000895
     14        1          -0.000001935    0.000004998    0.000003530
     15        1          -0.000001038    0.000007789   -0.000002884
     16       29           0.000000457    0.000002455    0.000005926
     17        1          -0.000000625    0.000004584    0.000008557
     18        1           0.000000481   -0.000005571    0.000010366
     19        1           0.000000558   -0.000005954    0.000003067
     20        6           0.000000168   -0.000003019    0.000006858
     21        6          -0.000000974    0.000000380    0.000003971
     22        1           0.000000185    0.000002297   -0.000004685
     23        6          -0.000000151    0.000004397   -0.000000339
     24        1          -0.000000451    0.000009271   -0.000001810
     25        8           0.000002318   -0.000008051   -0.000003283
     26        6           0.000000396   -0.000000682    0.000002349
     27        1          -0.000000655   -0.000000149    0.000008006
     28        7          -0.000000084    0.000002291   -0.000000566
     29        6          -0.000001652   -0.000005206    0.000001141
     30        8           0.000003012   -0.000010995   -0.000007333
     31        1           0.000001578   -0.000012105   -0.000007824
     32        1          -0.000000917    0.000007636    0.000000046
     33       17          -0.000000193   -0.000009876    0.000002943
     34        1           0.000000456   -0.000003020    0.000003553
     35        1          -0.000001361    0.000006343   -0.000008173
     36        8           0.000000606   -0.000001638   -0.000014032
     37        1           0.000001224    0.000001186   -0.000012664
     38        1           0.000000937   -0.000007746    0.000006922
     39        1           0.000000347    0.000004164    0.000003223
     40        1          -0.000001940    0.000002200    0.000008332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014032 RMS     0.000004916
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 20 22:54:00 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0246\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\20-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_SS_Cis_Ne
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 0.828534025,-0.0572046665\C,4.8008866192,0.3159351604,0.769790622\H,4.
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 IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR
 OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE
 IF A MACHINE WERE USED.
    -- G.W. VON LEIBNIZ
 Job cpu time:      20 days 10 hours 49 minutes 37.5 seconds.
 File lengths (MBytes):  RWF=   3005 Int=      0 D2E=      0 Chk=     54 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 20 22:54:01 2021.
